Deutsch

Ghorbani, Elaheh ; Jin, Xiaowei ; Perera, Delwin ; Schneider, Reinhard ; Gerthsen, Dagmar ; Hariskos, Dimitrios ; Menner, Richard ; Witte, Wolfram ; Albe, Karsten (2024)
Influence of oxygen content on the properties of In₂(OₓS₁₋ₓ)₃ used as buffer material in Cu(In,Ga)Se₂ solar cells.
In: Journal of Applied Physics, 135 (7)
doi: 10.1063/5.0184698
Artikel, Bibliographie

Faka, Vasiliki ; Agne, Matthias T. ; Till, Paul ; Bernges, Tim ; Sadowski, Marcel ; Gautam, Ajay ; Albe, Karsten ; Zeier, Wolfgang G. (2023)
Pressure dependence of ionic conductivity in site disordered lithium superionic argyrodite Li₆PS₅Br.
In: Energy Advances, 2 (11)
doi: 10.1039/D3YA00424D
Artikel, Bibliographie

Flegel, Elke (2014)
Molecular Dynamics Simulations of Liquid Phase Crystallized Silicon.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Brickmann, Jürgen ; Borosch, Thorsten ; Albe, Karsten (2004)
Wege zu neuen Einsichten.
In: GIT : Laborfachzeitschrift, 48
Artikel, Bibliographie

Englisch

Xu, Q. ; Yuan, X. ; Eckert, J. ; Şopu, D. (2024)
Crack-healing mechanisms in high-entropy alloys under ion irradiation.
In: Acta Materialia, 263
doi: 10.1016/j.actamat.2023.119488
Artikel, Bibliographie

Leimeroth, Niklas (2024)
Atomistic modelling of crystalline and amorphous Cu-Zr and Si-O-C using machine learning interatomic potentials.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00028306
Dissertation, Erstveröffentlichung, Verlagsversion

Erhard, Linus Carl (2024)
Atomistic Modelling of Structure Formation and Phase Transitions in Si-Ox Compounds using Machine-Learning Interatomic Potentials.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00028191
Dissertation, Erstveröffentlichung, Verlagsversion

Hu, Pengcheng ; Huang, Binxiang ; Breckmecker, Daniel ; Koruza, Jurij ; Albe, Karsten ; Klein, Andreas (2024)
Fermi level limitation in Na1/2Bi1/2TiO3–BaTiO3 piezoceramics by electrochemical reduction of Bi.
In: Journal of Applied Physics, 2024 (136)
doi: 10.1063/5.0227698
Artikel, Bibliographie

Erhard, Linus C. ; Utt, Daniel Thomas ; Klomp, Arne Jan ; Albe, Karsten (2024)
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2.
In: Modelling and Simulation in Materials Science and Engineering, 32 (6)
doi: 10.1088/1361-651X/ad64f3
Artikel, Bibliographie

Sadowski, Marcel ; Albe, Karsten (2024)
Grain boundary transport in the Argyrodite-type Li6PS5Br solid electrolyte: influence of misorientation and anion disorder on Li Ion mobility.
In: Advanced Materials Interfaces
doi: 10.1002/admi.202400423
Artikel, Bibliographie

Wang, Kai ; De Souza, Roger A. ; Peng, Xiang-Long ; Merkle, Rotraut ; Rheinheimer, Wolfgang ; Albe, Karsten ; Xu, Bai-Xiang (2024)
A defect-chemistry-informed phase-field model of grain growth in oxide electroceramics.
In: ArXiv. Condensed Matter, 2024
doi: 10.48550/arXiv.2407.17650
Artikel, Bibliographie

Dashjav, Enkhtsetseg ; Gerhards, Marie-Theres ; Klein, Felix ; Grüner, Daniel ; Hansen, Thomas C. ; Rohrer, Jochen ; Albe, Karsten ; Fattakhova-Rohlfing, Dina ; Tietz, Frank (2024)
Phase-field determination of NaSICON materials in the quaternary system Na₂O-P₂O₅-SiO₂-ZrO₂: II. Glass-ceramics and the phantom of excessive vacancy formation.
In: Next Energy, 4
doi: 10.1016/j.nxener.2024.100130
Artikel, Bibliographie

Zimmermanns, Ramon ; Luo, Xianlin ; Hansen, Anna-Lena ; Sadowski, Marcel ; Fu, Qiang ; Albe, Karsten ; Indris, Sylvio ; Knapp, Michael ; Ehrenberg, Helmut (2024)
Influence of oxygen distribution on the Li-ion conductivity in oxy-sulfide glasses - taking a closer look.
In: Dalton Transactions
doi: 10.1039/D4DT01132E
Artikel, Bibliographie

Şopu, D. ; Yuan, X. ; Spieckermann, F. ; Eckert, J. (2024)
Coupling structural, chemical composition and stress fluctuations with relaxation dynamics in metallic glasses.
In: Acta Materialia, 275
doi: 10.1016/j.actamat.2024.120033
Artikel, Bibliographie

Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
Structure–property relations of silicon oxycarbides studied using a machine learning interatomic potential.
In: Journal of the American Ceramic Society, 107 (10)
doi: 10.1111/jace.19932
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2024)
Mo–Si alloys studied by atomistic computer simulations using a novel machine‐learning interatomic potential: thermodynamics and interface phenomena.
In: Advanced Engineering Materials, 26 (17)
doi: 10.1002/adem.202302043
Artikel, Bibliographie

Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism.
In: Physical Review Materials, 8 (4)
doi: 10.1103/PhysRevMaterials.8.043602
Artikel, Bibliographie

Mazur, Olga Y. ; Stefanovich, Leonid I. ; Genenko, Yuri A. (2024)
Universal kinetics of the stochastic formation of polarization domain structures in a uniaxial single-crystal ferroelectric.
In: Physical Review B, 109 (10)
doi: 10.1103/PhysRevB.109.104117
Artikel, Bibliographie

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2024)
Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning.
In: Nature Communications, 15 (1)
doi: 10.1038/s41467-024-45840-9
Artikel, Bibliographie

Sicolo, Sabrina ; Sadowski, Marcel ; Vettori, Kilian ; Bianchini, Matteo ; Janek, Jürgen ; Albe, Karsten (2024)
Off-stoichiometry, vacancy trapping, and pseudo-irreversible first-cycle capacity in LiNiO₂.
In: Chemistry of Materials, 36 (1)
doi: 10.1021/acs.chemmater.3c02534
Artikel, Bibliographie

Büchner, Carina ; Kubitza, Niels ; Malik, Ali M. ; Jamboretz, John ; Riaz, Aysha A. ; Zhu, Yujiang ; Schlueter, Christoph ; McCartney, Martha R. ; Smith, David J. ; Regoutz, Anna ; Rohrer, Jochen ; Birkel, Christina S. (2024)
Chemical conversions within the Mo-Ga-C system: layered solids with variable Ga content.
In: Inorganic Chemistry, 63 (17)
doi: 10.1021/acs.inorgchem.4c00107
Artikel, Bibliographie

Genenko, Yuri A. ; Mazur, Olga Y. ; Stefanovich, Leonid I. (2023)
Statistical correlations of random polarization and electric depolarization fields in ferroelectrics.
In: Physical Review B, 108 (13)
doi: 10.1103/PhysRevB.108.134101
Artikel, Bibliographie

Qiu, X. B. ; Bian, X. L. ; Şopu, D. ; Gao, Y. X. ; Yi, J. ; Jia, Y. D. ; Wang, G. (2023)
Tunable rejuvenation behavior of a metallic glass by residual stress modulation.
In: Journal of Materials Research and Technology, 26
doi: 10.1016/j.jmrt.2023.09.172
Artikel, Bibliographie

Klein, Andreas ; Albe, Karsten ; Bein, Nicole ; Clemens, Oliver ; Creutz, Kim Alexander ; Erhart, Paul ; Frericks, Markus ; Ghorbani, Elaheh ; Hofmann, Jan Philipp ; Huang, Binxiang ; Kaiser, Bernhard ; Kolb, Ute ; Koruza, Jurij ; Kübel, Christian ; Lohaus, Katharina Natalie Silvana ; Rödel, Jürgen ; Rohrer, Jochen ; Rheinheimer, Wolfgang ; Souza, Roger A. ; Streibel, Verena ; Weidenkaff, Anke ; Widenmeyer, Marc ; Xu, Bai-Xiang ; Zhang, Hongbin (2023)
The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics.
In: Journal of Electroceramics, 51 (3)
doi: 10.1007/s10832-023-00324-y
Artikel, Bibliographie

Yang, Yangyiwei ; Oyedeji, Timileyin David ; Zhou, Xiandong ; Albe, Karsten ; Xu, Bai-Xiang (2023)
Tailoring magnetic hysteresis of additive manufactured Fe-Ni permalloy via multiphysics-multiscale simulations of process-property relationships.
In: npj Computational Materials, 9 (1)
doi: 10.1038/s41524-023-01058-9
Artikel, Bibliographie

Ghorbani, Elaheh ; Schiller, Martin ; Falk, Hans H. ; Wägele, Leonard A. ; Eckner, Stefanie ; d’Acapito, Francesco ; Scheer, Roland ; Albe, Karsten ; Schnohr, Claudia S. (2023)
Elucidating the local structure of V substitutes in In2S3 as potential intermediate band material by x-ray absorption spectroscopy and first principles calculations.
In: Journal of Physics: Energy, 5 (3)
doi: 10.1088/2515-7655/acd95b
Artikel, Bibliographie

Şopu, D. (2023)
STZ-Vortex model: the key to understand STZ percolation and shear banding in metallic glasses.
In: Journal of Alloys and Compounds, 960
doi: 10.1016/j.jallcom.2023.170585
Artikel, Bibliographie

Mazur, Olga Y. ; Stefanovich, Leonid I. ; Genenko, Yuri A. (2023)
Stochastic theory of ferroelectric domain structure formation dominated by quenched disorder.
In: Physical Review B, 107 (14)
doi: 10.1103/PhysRevB.107.144109
Artikel, Bibliographie

Malik, Ali Muhammad ; Rohrer, Jochen ; Albe, Karsten (2023)
Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases.
In: Physical Review Materials, 7 (4)
doi: 10.1103/PhysRevMaterials.7.044408
Artikel, Bibliographie

Li, Yun-Li ; Wu, Wen-Ping ; Şopu, Daniel ; Eckert, Jürgen (2023)
Effects of void shape and location on the fracture and plastic deformation of Cu (crystalline) /Cu64Zr36 (amorphous) composites.
In: Journal of Materials Research and Technology, 24
doi: 10.1016/j.jmrt.2023.04.057
Artikel, Bibliographie

Zhang, Mao-Hua ; Ding, Hui ; Egert, Sonja ; Zhao, Changhao ; Villa, Lorenzo ; Fulanovic, Lovro ; Groszewicz, Pedro B. ; Buntkowsky, Gerd ; Kleebe, Hans-Joachim ; Albe, Karsten ; Klein, Andreas ; Koruza, Jurij (2023)
Tailoring high-energy storage NaNbO3-based materials from antiferroelectric to relaxor states.
In: Nature Communications, 14
doi: 10.1038/s41467-023-37060-4
Artikel, Bibliographie

Šić, Edina ; Rohrer, Jochen ; Ricohermoso, Emmanuel III ; Albe, Karsten ; Ionescu, Emmanuel ; Riedel, Ralf ; Breitzke, Hergen ; Gutmann, Torsten ; Buntkowsky, Gerd (2023)
SiCO ceramics as storage materials for alkali metals/ions: insights on structure moieties from solid‐state NMR and DFT calculations.
In: ChemSusChem, 16 (12)
doi: 10.1002/cssc.202202241
Artikel, Bibliographie

Schneider, Christian ; Schmidt, Christoph P. ; Neumann, Anton ; Clausnitzer, Moritz ; Sadowski, Marcel ; Harm, Sascha ; Meier, Christoph ; Danner, Timo ; Albe, Karsten ; Latz, Arnulf ; Wall, Wolfgang A. ; Lotsch, Bettina V. (2023)
Effect of particle size and pressure on the transport properties of the fast ion conductor t-Li7SiPS8.
In: Advanced Energy Materials
doi: 10.1002/aenm.202203873
Artikel, Bibliographie

Schultheiß, Jan ; Picht, G. ; Wang, J. ; Genenko, Yuri A. ; Chen, L. Q. ; Daniels, J. E. ; Koruza, Jurij (2023)
Ferroelectric polycrystals: Structural and microstructural levers for property-engineering via domain-wall dynamics.
In: Progress in Materials Science, 136
doi: 10.1016/j.pmatsci.2023.101101
Artikel, Bibliographie

Zhang, N. Z. ; Sun, K. ; Şopu, D. ; Spieckermann, F. ; Ma, X. D. ; Geng, C. ; Bian, X. L. ; Jia, Y. D. ; Wang, Q. ; Wang, G. ; Eckert, J. (2023)
In-situ transmission electron microscopy analysis of the degree of heterogeneities in a metallic glass.
In: Intermetallics, 154
doi: 10.1016/j.intermet.2022.107807
Artikel, Bibliographie

Klomp, Arne J. ; Porz, Lukas ; Albe, Karsten (2023)
The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations.
In: Acta Materialia, 242
doi: 10.1016/j.actamat.2022.118404
Artikel, Bibliographie

Chen, Bin ; Li, Yunli ; Şopu, Daniel ; Eckert, Jürgen ; Wu, Wenping (2023)
Molecular dynamics study of shock-induced deformation phenomena and spallation failure in Ni-based single crystal superalloys.
In: International Journal of Plasticity, 162
doi: 10.1016/j.ijplas.2023.103539
Artikel, Bibliographie

Perera, Delwin (2023)
Computational study of electron transport in nanocrystalline graphene.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023305
Dissertation, Erstveröffentlichung, Verlagsversion

Sadowski, Marcel (2023)
Properties of Sulfide Solid Electrolytes Studied by Electronic Structure Calculations.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023752
Dissertation, Erstveröffentlichung, Verlagsversion

Villa, Lorenzo (2023)
Impact of doping conditions on the Fermi level in lead-free antiferroelectrics.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00024481
Dissertation, Erstveröffentlichung, Verlagsversion

Sadowski, Marcel ; Koch, Leonie ; Albe, Karsten ; Sicolo, Sabrina (2022)
Planar gliding and vacancy condensation: the role of dislocations in the chemomechanical degradation of layered transition-metal oxides.
In: Chemistry of Materials, 35 (2)
doi: 10.1021/acs.chemmater.2c03069
Artikel, Bibliographie

Freudenberger, J. ; Thiel, F. ; Utt, D. ; Albe, K. ; Kauffmann, A. ; Seils, S. ; Heilmaier, M. (2022)
Solid solution strengthening in medium- to high-entropy alloys.
In: Materials Science and Engineering: A, 861
doi: 10.1016/j.msea.2022.144271
Artikel, Bibliographie

Klomp, Arne J. ; Khachaturyan, Ruben ; Wallis, Theophilus ; Albe, Karsten ; Grünebohm, Anna (2022)
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling.
In: Physical Review Materials, 6 (10)
doi: 10.1103/PhysRevMaterials.6.104411
Artikel, Bibliographie

Villa, Lorenzo ; Albe, Karsten (2022)
Role of doping and defect quenching in antiferroelectric NaNbO3 from first principles.
In: Physical Review B, 106 (13)
doi: 10.1103/PhysRevB.106.134101
Artikel, Bibliographie

Utt, Daniel ; Lee, Subin ; Xing, Yaolong ; Jeong, Hyejin ; Stukowski, Alexander ; Oh, Sang Ho ; Dehm, Gerhard ; Albe, Karsten (2022)
The origin of jerky dislocation motion in high-entropy alloys.
In: Nature Communications, 13 (1)
doi: 10.1038/s41467-022-32134-1
Artikel, Bibliographie

Ghorbani, Elaheh ; Villa, Lorenzo ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3.
In: Physical Review Materials, 6 (7)
doi: 10.1103/PhysRevMaterials.6.074410
Artikel, Bibliographie

Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. (2022)
Control of Domain States in Rhombohedral Lead Zirconate Titanate Films via Misfit Strains and Surface Charges.
In: Advanced Electronic Materials, 8 (6)
doi: 10.1002/aelm.202100386
Artikel, Bibliographie

Genenko, Yuri A. ; Zhukov, Sergey ; Zhang, Mao-Hua ; Wang, Ke ; Koruza, Jurij (2022)
Dynamic scaling properties of multistep polarization response in ferroelectrics.
In: Journal of Applied Physics, 131 (23)
doi: 10.1063/5.0091350
Artikel, Bibliographie

Koch, Leonie ; Steiner, Sebastian ; Hoang, An-Phuc ; Klomp, Arne J. ; Albe, Karsten ; Frömling, Till (2022)
Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate.
In: Acta Materialia, 229
doi: 10.1016/j.actamat.2022.117808
Artikel, Bibliographie

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2022)
A machine-learned interatomic potential for silica and its relation to empirical models.
In: npj Computational Materials, 8 (1)
doi: 10.1038/s41524-022-00768-w
Artikel, Bibliographie

Riegger, Luise M. ; Otto, Svenja-K. ; Sadowski, Marcel ; Jovanovic, Sven ; Kötz, Olaf ; Harm, Sascha ; Balzat, Lucas G. ; Merz, Steffen ; Burkhardt, Simon ; Richter, Felix H. ; Sann, Joachim ; Eichel, Rüdiger-A. ; Lotsch, Bettina V. ; Granwehr, Josef ; Albe, Karsten ; Janek, Jürgen (2022)
Instability of the Li7SiPS8 solid electrolyte at the Lithium metal anode and interphase formation.
In: Chemistry of Materials, 34 (8)
doi: 10.1021/acs.chemmater.1c04302
Artikel, Bibliographie

Villa, Lorenzo ; Ghorbani, Elaheh ; Albe, Karsten (2022)
Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory.
In: Journal of Applied Physics, 131 (12)
doi: 10.1063/5.0079881
Artikel, Bibliographie

Poulain, Raphaël ; Rohrer, Jochen ; Hermans, Yannick ; Dietz, Christian ; Brötz, Joachim ; Proost, Joris ; Chatenet, Marian ; Klein, Andreas (2022)
Origin of Surface Reduction upon Water Adsorption on Oriented NiO Thin Films and Its Relation to Electrochemical Activity.
In: Journal of Physical Chemistry C, 126 (3)
doi: 10.1021/acs.jpcc.1c07934
Artikel, Bibliographie

Utt, Daniel Thomas (2022)
Defects in high-entropy alloys studied by atomic scale computer simulations.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00020929
Dissertation, Erstveröffentlichung, Verlagsversion

Klomp, Arne Jan (2022)
Atomistic Computer Simulations of Dislocations in Strontium Titanate Single Crystals.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00022467
Dissertation, Erstveröffentlichung, Verlagsversion

Yuan, Xudong ; Şopu, Daniel ; Song, Kaikai ; Eckert, Jürgen (2022)
Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses.
In: Materials, 15 (5)
doi: 10.3390/ma15051702
Artikel, Bibliographie

Klomp, Arne J. ; Stukowski, Alexander ; Müller, Ralf ; Albe, Karsten ; Diewald, Felix (2021)
Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model.
In: Acta Materialia, 221
doi: 10.1016/j.actamat.2021.117373
Artikel, Bibliographie

Genenko, Yuri A. ; Zhang, Mao-Hua ; Vorotiahin, Ivan S. ; Khachaturyan, R. ; Liu, Y.-X. ; Li, J.-W. ; Wang, K. ; Koruza, Jurij (2021)
Multistep stochastic mechanism of polarization reversal in orthorhombic ferroelectrics.
In: Physical Review B, 104 (18)
doi: 10.1103/PhysRevB.104.184106
Artikel, Bibliographie

Haarmann, Lisette ; Rohrer, Jochen ; Albe, Karsten (2021)
On the Origin of Zero Interface Resistance in the Li6.25Al0.25La3Zr2O12|Li0 System: An Atomistic Investigation.
In: ACS Applied Materials & Interfaces, 13 (44)
doi: 10.1021/acsami.1c15400
Artikel, Bibliographie

Nandam, Sree Harsha ; Schwaiger, Ruth ; Kobler, Aaron ; Kübel, Christian ; Wang, Chaomin ; Ivanisenko, Yulia ; Hahn, Horst (2021)
Controlling shear band instability by nanoscale heterogeneities in metallic nanoglasses.
In: Journal of Materials Research, 36 (14)
doi: 10.1557/s43578-021-00285-4
Artikel, Bibliographie

Cojocaru-Mirédin, Oana ; Ghorbani, Elaheh ; Raghuwanshi, Mohit ; Jin, Xiaowei ; Pandav, Dipak ; Keutgen, Jens ; Schneider, Reinhard ; Gerthsen, Dagmar ; Albe, Karsten ; Scheer, Roland (2021)
Intense sulphurization process can lead to superior heterojunction properties in Cu (In,Ga)(S,Se)2 thin-film solar cells.
In: Nano Energy
doi: 10.1016/j.nanoen.2021.106375
Artikel, Bibliographie

Wu, Wen-Ping ; Şopu, D. ; Yuan, X. ; Adjaoud, O. ; Song, K. K. ; Eckert, J. (2021)
Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels.
In: Journal of Non-Crystalline Solids, 559
doi: 10.1016/j.jnoncrysol.2021.120676
Artikel, Bibliographie

Haarmann, Liesette ; Albe, Karsten (2021)
From ionic to superionic conductivity: The influence of cation order on sodium diffusion in Na3Zr2Si2PO12.
In: Solid state ionics, 363
doi: 10.1016/j.ssi.2021.115604
Artikel, Bibliographie

Keil, Tom Christopher ; Utt, Daniel Thomas ; Bruder, Enrico ; Stukowski, Alexander ; Albe, Karsten ; Durst, Karsten (2021)
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach.
In: Journal of Materials Research, 36 (12)
doi: 10.1557/s43578-021-00205-6
Artikel, Bibliographie

Perera, Delwin ; Rohrer, Jochen (2021)
Semi-analytical approach to transport gaps in polycrystalline graphene.
In: Nanoscale, 13 (16)
doi: 10.1039/d1nr00186h
Artikel, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2021)
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response.
In: Frontiers in Materials, 8
doi: 10.3389/fmats.2021.664220
Artikel, Bibliographie

Porz, Lukas ; Klomp, Arne J. ; Fang, Xufei ; Li, Ning ; Yildirim, Can ; Detlefs, Carsten ; Bruder, Enrico ; Höfling, Marion ; Rheinheimer, Wolfgang ; Patterson, Eric A. ; Gao, Peng ; Durst, Karsten ; Nakamura, Atsutomo ; Albe, Karsten ; Simons, Hugh ; Rödel, Jürgen (2021)
Dislocation-toughened ceramics.
In: Materials Horizons, 2021
doi: 10.1039/D0MH02033H
Artikel, Bibliographie

Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021)
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
In: Energy Storage Materials
doi: 10.1016/j.ensm.2021.02.008
Artikel, Bibliographie

Rohrer, Jochen ; Albe, Karsten (2021)
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2)
doi: 10.1103/PhysRevMaterials.5.023601
Artikel, Bibliographie

Beets, Nathan ; Farkas, Diana ; Albe, Karsten (2021)
The Mechanical Response of Nanoporous Gold and Silver Foams with Varying Composition and Surface Segregation.
In: Acta Materialia, 203
doi: 10.1016/j.actamat.2020.10.064
Artikel, Bibliographie

Friman-Gayer, U. ; Romig, C. ; Hüther, T. ; Albe, K. ; Bacca, S. ; Beck, T. ; Berger, M. ; Birkhan, J. ; Hebeler, K. ; Hernandez, O. J. ; Isaak, J. ; König, S. ; Pietralla, N. ; Ries, P. C. ; Rohrer, J. ; Roth, R. ; Savran, D. ; Scheck, M. ; Schwenk, A. ; Seutin, R. ; Werner, V. (2021)
Role of Chiral Two-Body Currents in Li6 Magnetic Properties in Light of a New Precision Measurement with the Relative Self-Absorption Technique.
In: Physical Review Letters, 126 (10)
doi: 10.1103/PhysRevLett.126.102501
Artikel, Bibliographie

Mock, Markus ; Bianchini, Matteo ; Fauth, François ; Albe, Karsten ; Sicolo, Sabrina (2021)
Atomistic understanding of the LiNiO2–NiO2 phase diagram from experimentally guided lattice models.
In: Journal of Materials Chemistry A, 9 (26)
doi: 10.1039/D1TA00563D
Artikel, Bibliographie

Sadowski, Marcel ; Albe, Karsten (2021)
Influence of Br^− /S^2− site-exchange on Li diffusion mechanism in Li6PS5Br: a computational study.
In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 379 (2211)
doi: 10.1098/rsta.2019.0458
Artikel, Bibliographie

Koch, Leonie (2021)
First-principles study of the defect chemistry and conductivity in sodium bismuth titanate.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019898
Dissertation, Erstveröffentlichung, Verlagsversion

Wu, Wen-Ping ; Şopu, Daniel ; Eckert, Jürgen (2021)
Molecular dynamics study of the nanoindentation behavior of Cu₆₄Zr₃₆/Cu amorphous/crystalline nanolaminate composites.
In: Materials, 14 (11)
doi: 10.3390/ma14112756
Artikel, Bibliographie

Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; Zeier, Wolfgang G. (2020)
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br.
In: Advanced Energy Materials
doi: 10.1002/aenm.202003369
Artikel, Bibliographie

Morozovska, Anna N. ; Eliseev, Eugene A. ; Karpinsky, Dmitry V. ; Silibin, Maxim V. ; Vasudevan, Rama ; Kalinin, Sergei V. ; Genenko, Yuri A. (2020)
Mesoscopic theory of defect ordering–disordering transitions in thin oxide films.
In: Scientific Reports, 10
doi: 10.1038/s41598-020-79482-w
Artikel, Bibliographie

Eliseev, Eugene A. ; Glinchuk, Maya D. ; Genenko, Yuri A. ; Morozovska, Anna N. (2020)
Phenomenological theory of defect driven flexo-chemical phenomena in ferroics.
In: Ferroelectrics, 569 (1)
doi: 10.1080/00150193.2020.1791654
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Şopu, D. ; Moitzi, F. ; Mousseau, N. ; Eckert, J. (2020)
An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses.
In: Applied Materials Today, 21
doi: 10.1016/j.apmt.2020.100828
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Adjaoud, Omar ; Albe, Karsten (2020)
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses.
In: Frontiers in Materials, 7
doi: 10.3389/fmats.2020.544660
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Sicolo, Sabrina ; Mock, Markus ; Bianchini, Matteo ; Albe, Karsten (2020)
And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System.
In: Chemistry of Materials
doi: 10.1021/acs.chemmater.0c03442
Artikel, Bibliographie

Sadowski, Marcel ; Albe, Karsten (2020)
Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties.
In: Journal of Power Sources, 478
doi: 10.1016/j.jpowsour.2020.229041
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Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bertin, Nicolas ; Barton, Nathan R. ; Freitas, Rodrigo ; Bulatov, Vasily V. (2020)
Atomistic insights into metal hardening.
In: Nature Materials, 2020
doi: 10.1038/s41563-020-00815-1
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Yuan, X. ; Şopu, D. ; Moitzi, F. ; Song, K. K. ; Eckert, J. (2020)
Intrinsic and extrinsic effects on the brittle-to-ductile transition in metallic glasses.
In: Journal of Applied Physics, 128 (12)
doi: 10.1063/5.0020201
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Bian, Xilei ; Şopu, Daniel ; Wang, Gang ; Sun, Baoan ; Bednarčik, Jozef ; Gammer, Christoph ; Zhai, Qijie ; Eckert, Jürgen (2020)
Signature of local stress states in the deformation behavior of metallic glasses.
In: NPG Asia Materials, 12 (1)
doi: 10.1038/s41427-020-00241-4
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Wu, Wen-Ping ; Şopu, D. ; Yuan, X. ; Eckert, J. (2020)
Aspect ratio-dependent nanoindentation behavior of Cu64Zr36 metallic glass nanopillars investigated by molecular dynamics simulations.
In: Journal of Applied Physics, 128 (8)
doi: 10.1063/5.0014263
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Kalcher, Constanze ; Adjaoud, Omar ; Albe, Karsten (2020)
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations.
In: Frontiers in Materials
doi: 10.3389/fmats.2020.00223
Artikel, Bibliographie

Genenko, Yuri A. ; Khachaturyan, R. ; Vorotiahin, Ivan S. ; Schultheiß, Jan ; Daniels, John E. ; Grünebohm, Anna ; Koruza, Jurij (2020)
Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics.
In: Physical Review B, 102 (6)
doi: 10.1103/PhysRevB.102.064107
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Groszewicz, Pedro B. ; Koch, Leonie ; Steiner, Sebastian ; Ayrikyan, Azatuhi ; Webber, Kyle G. ; Frömling, Till ; Albe, Karsten ; Buntkowsky, Gerd (2020)
The fate of aluminium in (Na,Bi)TiO3-based ionic conductors.
In: Journal of Materials Chemistry A, 8 (35)
doi: 10.1039/D0TA03554H
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Ghorbani, Elaheh ; Barragan-Yani, Daniel ; Albe, Karsten (2020)
Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3.
In: npj Computational Materials, 6 (93)
doi: 10.1038/s41524-020-00350-2
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Utt, Daniel ; Stukowski, Alexander ; Ghazisaeidi, Maryam (2020)
The effect of solute cloud formation on the second order pyramidal to basal transition of 〈c+a〉 edge dislocations in Mg-Y solid solutions.
In: Scripta Materialia, 182
doi: 10.1016/j.scriptamat.2020.02.033
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Kottke, Josua ; Utt, Daniel ; Laurent-Brocq, Mathilde ; Fareed, Adnan ; Gaertner, Daniel ; Perrière, Loïc ; Rogal, Łukasz ; Stukowski, Alexander ; Albe, Karsten ; Divinski, Sergiy V. ; Wilde, Gerhard (2020)
Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)100−xNi alloys.
In: Acta Materialia, 194
doi: 10.1016/j.actamat.2020.05.037
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Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Donzelli, Manuel ; Hosseinpourkahvaz, Niloofar ; Plana-Ruiz, Sergi ; Kolb, Ute ; Schoch, Roland ; Bauer, Matthias ; Malik, Ali Muhammad ; Rohrer, Jochen ; Ivlev, Sergei ; Kraus, Florian ; Clemens, Oliver (2020)
High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode.
In: Communications Materials, 1 (1)
doi: 10.1038/s43246-020-0030-5
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Thiel, F. ; Utt, D. ; Kauffmann, A. ; Nielsch, K. ; Albe, K. ; Heilmaier, M. ; Freudenberger, J. (2020)
Breakdown of Varvenne scaling in (AuNiPdPt)1−xCu high-entropy alloys.
In: Scripta Materialia, 181
doi: 10.1016/j.scriptamat.2020.02.007
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Moitzi, F. ; Şopu, D. ; Holec, D. ; Perera, D. ; Mousseau, N. ; Eckert, J. (2020)
Chemical bonding effects on the brittle-to-ductile transition in metallic glasses.
In: Acta Materialia, 188
doi: 10.1016/j.actamat.2020.02.002
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Nandam, Sree Harsha ; Adjaoud, Omar ; Schwaiger, Ruth ; Ivanisenko, Yulia ; Chellali, Mohammed Reda ; Wang, Di ; Albe, Karsten ; Hahn, Horst (2020)
Influence of topological structure and chemical segregation on the thermal and mechanical properties of Pd-Si nanoglasses.
In: Acta Materialia
doi: 10.1016/j.actamat.2020.03.021
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Fan, Jing ; Rao, Wei ; Qiao, Junwei ; Liaw, P. K. ; Şopu, Daniel ; Kiener, Daniel ; Eckert, Jürgen ; Kang, Guozheng ; Wu, Yucheng (2020)
Achieving work hardening by forming boundaries on the nanoscale in a Ti-based metallic glass matrix composite.
In: Journal of Materials Science & Technology, 50
doi: 10.1016/j.jmst.2020.02.036
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Li, Chen ; Sanli, Ekin Simsek ; Barragan-Yani, Daniel ; Stange, Helena ; Heinemann, Marc-Daniel ; Greiner, Dieter ; Sigle, Wilfried ; Mainz, Roland ; Albe, Karsten ; Abou-Ras, Daniel ; Aken, Peter A. van (2020)
Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2.
In: Physical Review Letters, 124 (9)
doi: 10.1103/PhysRevLett.124.095702
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Utt, Daniel ; Stukowski, Alexander ; Albe, Karsten (2020)
Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe.
In: Acta Materialia, 186
doi: 10.1016/j.actamat.2019.12.031
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Thiel, F. ; Geissler, D. ; Nielsch, K. ; Kauffmann, A. ; Seils, S. ; Heilmaier, M. ; Utt, D. ; Albe, K. ; Motylenko, M. ; Rafaja, D. ; Freudenberger, J. (2020)
Origins of strength and plasticity in the precious metal based high-entropy alloy AuCuNiPdPt.
In: Acta Materialia, 185
doi: 10.1016/j.actamat.2019.12.020
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Wissel, Kerstin ; Malik, Ali Muhammad ; Vasala, Sami ; Plana-Ruiz, Sergi ; Kolb, Ute ; Slater, Peter R. ; Silva, Ivan da ; Alff, Lambert ; Rohrer, Jochen ; Clemens, Oliver (2020)
Topochemical Reduction of La2NiO3F2: The First Ni-Based Ruddlesden–Popper n = 1 T′-Type Structure and the Impact of Reduction on Magnetic Ordering.
In: Chemistry of Materials, 32 (7)
doi: 10.1021/acs.chemmater.0c00193
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Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Genenko, Yuri A. (2020)
Hierarchy of domain reconstruction processes due to charged defect migration in acceptor doped ferroelectrics.
In: Acta Materialia, 184
doi: 10.1016/j.actamat.2019.11.048
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Li, K. R. ; Lu, W. F. ; Li, C. J. ; Şopu, D. ; Sarac, B. ; Yi, J. H. ; Tan, J. ; Gao, P. ; Eckert, J. (2020)
Stability, elasticity and electronic structures of Co-Zr binary intermetallic compounds.
In: Philosophical Magazine, 100 (7)
doi: 10.1080/14786435.2020.1711979
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Ghorbani, Elaheh (2020)
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: The limiting effect of band alignment.
In: Journal of Physics: Energy, 2 (2)
doi: 10.1088/2515-7655/ab6942
Artikel, Bibliographie

Tran, Minh Hai ; Malik, Ali Muhammad ; Dürrschnabel, Michael ; Regoutz, Anna ; Thakur, Pardeep ; Lee, Tien-Lin ; Perera, Delwin ; Molina-Luna, Leopoldo ; Albe, Karsten ; Rohrer, Jochen ; Birkel, Christina S. (2020)
Experimental and theoretical investigation of the chemical exfoliation of Cr-based MAX phase particles.
In: Dalton Transactions, 49 (35)
doi: 10.1039/D0DT01448F
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Gautam, Ajay ; Sadowski, Marcel ; Prinz, Nils ; Eickhoff, Henrik ; Minafra, Nicolò ; Ghidiu, Michael ; Culver, Sean P. ; Albe, Karsten ; Fässler, Thomas F. ; Zobel, Mirijam ; Zeier, Wolfgang G. (2019)
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br.
In: Chemistry of Materials, 31 (24)
doi: 10.1021/acs.chemmater.9b03852
Artikel, Bibliographie

Sopu, D. ; Scudino, S. ; Bian, X. L. ; Gammer, C. ; Eckert, J. (2019)
Atomic-scale origin of shear band multiplication in heterogeneous metallic glasses.
In: Scripta Materialia, 178
doi: 10.1016/j.scriptamat.2019.11.006
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Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2019)
Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy.
In: Physical Review Materials, 3 (93605)
doi: 10.1103/PhysRevMaterials.3.093605
Artikel, Bibliographie

Mock, Markus ; Stein, Peter ; Hin, Celine ; Albe, Karsten (2019)
Modeling the influence of strain fields around precipitates on defect equilibria and kinetics under irradiation in ODS steels: A multi scale approach.
In: Journal of Nuclear Materials, 527
doi: 10.1016/j.jnucmat.2019.151807
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Zieglowski, Mareike ; Trosien, Simon ; Rohrer, Jochen ; Mehlhase, Sabrina ; Weber, Simone ; Bartels, Kerstin ; Siegert, Gregor ; Trellenkamp, Taina ; Albe, Karsten ; Biesalski, Markus (2019)
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
In: Frontiers in Chemistry, 7
doi: 10.3389/fchem.2019.00562
Artikel, Bibliographie

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019)
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
In: Physical Review Materials, 3 (7)
doi: 10.1103/PhysRevMaterials.3.075401
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Khachaturyan, R. ; Schultheiß, Jan ; Koruza, Jurij ; Genenko, Yuri A. (2019)
Stochastic model of dispersive multi-step polarization switching in ferroelectrics due to spatial electric field distribution.
In: Applied Physics Letters, 114 (22)
doi: 10.1063/1.5099235
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Yang, Xiaofei ; Gao, Xuejie ; Sun, Qian ; Panahian Jand, Sara ; Yu, Ying ; Zhao, Yang ; Li, Xia ; Adair, Keegan ; Kuo, Liang‐Yin ; Rohrer, Jochen ; Liang, Jianneng ; Lin, Xiaoting ; Mohammad, Norouzi Banis ; Hu, Yongfeng ; Zhang, Hongzhang ; Li, Xianfeng ; Li, Ruying ; Zhang, Huamin ; Kaghazchi, Payam ; Sham, Tsun‐Kong ; Sun, Xueliang (2019)
Promoting the Transformation of Li2S2 to Li2S: Significantly Increasing Utilization of Active Materials for High‐Sulfur‐Loading Li–S Batteries.
In: Advanced Materials, 31 (25)
doi: 10.1002/adma.201901220
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Bera, Supriya ; Ramasamy, Parthiban ; Sopu, Daniel ; Sarac, Baran ; Zálešák, Jakub ; Gammer, Christoph ; Stoica, Mihai ; Calin, Mariana ; Eckert, Jürgen (2019)
Tuning the glass forming ability and mechanical properties of Ti-based bulk metallic glasses by Ga additions.
In: Journal of Alloys and Compounds, 793
doi: 10.1016/j.jallcom.2019.04.173
Artikel, Bibliographie

Kalcher, Constanze (2019)
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Adjaoud, Omar ; Albe, Karsten (2019)
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
In: Acta Materialia, 168
doi: 10.1016/j.actamat.2019.02.033
Artikel, Bibliographie

Levo, Emil ; Granberg, Fredric ; Utt, Daniel ; Albe, Karsten ; Nordlund, Kai Henrik ; Djurabekova, Flyura (2019)
Radiation stability of nanocrystalline single-phase multicomponent alloys.
In: Journal of Materials Research, 34 (5)
doi: 10.1557/jmr.2019.19
Artikel, Bibliographie

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019)
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
In: Journal of Materials Chemistry A, 7 (13)
doi: 10.1039/C9TA01629E
Artikel, Bibliographie

Vorotiahin, Ivan (2019)
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Byggmästar, Jesper ; Nagel, Morten ; Albe, Karsten ; Henriksson, Krister Olof Edvin ; Nordlund, Kai Henrik (2019)
Analytical interatomic bond-order potential for simulations of oxygen defects in iron.
In: Journal of Physics: Condensed Matter, 31 (21)
doi: 10.1088/1361-648X/ab0931
Artikel, Bibliographie

Khachaturyan, Ruben (2019)
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Kosiba, K. ; Sopu, D. ; Scudino, S. ; Zhang, L. ; Bednarcik, J. ; Pauly, S. (2019)
Modulating heterogeneity and plasticity in bulk metallic glasses: Role of interfaces on shear banding.
In: International Journal of Plasticity, 119
doi: 10.1016/j.ijplas.2019.03.007
Artikel, Bibliographie

Ketov, S. V. ; Ivanov, Yu P. ; Sopu, D. ; Louzguine-Luzgin, D. V. ; Suryanarayana, C. ; Rodin, A. O. ; Schöberl, T. ; Greer, A. L. ; Eckert, J. (2019)
High-resolution transmission electron microscopy investigation of diffusion in metallic glass multilayer films.
In: Materials Today Advances, 1
doi: 10.1016/j.mtadv.2019.01.003
Artikel, Bibliographie

Peng, C. X. ; Sopu, D. ; Cheng, Y. ; Song, K. K. ; Wang, S. H. ; Eckert, J. ; Wang, L. (2019)
Deformation behavior of designed dual-phase CuZr metallic glasses.
In: Materials & Design, 168
doi: 10.1016/j.matdes.2019.107662
Artikel, Bibliographie

Mock, Markus (2019)
Diffusion of point defects in oxide-dispersion strengthened steels.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Şopu, Daniel ; Yuan, Xudong ; Moitzi, Franco ; Stoica, Mihai ; Eckert, Jürgen (2019)
Structure-property relationships in shape memory metallic glass composites.
In: Materials, 12 (9)
doi: 10.3390/ma12091419
Artikel, Bibliographie

Wissel, Kerstin ; Dasgupta, Supratik ; Benes, Alexander ; Schoch, Roland ; Bauer, Matthias ; Witte, Ralf ; Fortes, Andrew Dominic ; Erdem, Emre ; Rohrer, Jochen ; Clemens, Oliver (2018)
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
In: Journal of Materials Chemistry A, 6 (44)
doi: 10.1039/C8TA01012A
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Ghorbani, Elaheh ; Albe, Karsten (2018)
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
In: Physical Review B, 98 (20)
doi: 10.1103/PhysRevB.98.205201
Artikel, Bibliographie

Ivanisenko, Yulia ; Kübel, Christian ; Nandam, Sree Harsha ; Wang, Chaomin ; Mu, Xiaoke ; Adjaoud, Omar ; Albe, Karsten ; Hahn, Horst (2018)
Structure and Properties of Nanoglasses.
In: Advanced Engineering Materials
doi: 10.1002/adem.201800404
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Perera, Delwin ; Rohrer, Jochen (2018)
Structure sensitivity of electronic transport across graphene grain boundaries.
In: Physical Review B, 98 (15)
doi: 10.1103/PhysRevB.98.155432
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Stein, Peter ; Moradabadi, Ashkan ; Diehm, P. Manuel ; Xu, Bai-Xiang ; Albe, Karsten (2018)
The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles.
In: Acta Materialia, 159
doi: 10.1016/j.actamat.2018.07.046
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Khachaturyan, R. ; Genenko, Y. A. (2018)
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics. II. Impact of crystalline phase symmetries.
In: Physical Review B, 98 (13)
doi: 10.1103/PhysRevB.98.134106
Artikel, Bibliographie

Mock, Markus ; Albe, Karsten (2018)
Modelling of dislocation-solute interaction in ODS steels : analytic bond-order potential for the iron-yttrium system.
In: Journal of Nuclear Materials, 509
doi: 10.1016/j.jnucmat.2018.06.026
Artikel, Bibliographie

Barragan-Yani, Daniel Antonio (2018)
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Morozovska, Anna N. ; Eliseev, Eugene A. ; Vorotiahin, Ivan S. ; Silibin, Maxim V. ; Kalinin, Sergei V. ; Morozovsky, Nicholas V. (2018)
Control of polarization reversal temperature behavior by surface screening in thin ferroelectric films.
In: Acta Materialia, 160
doi: 10.1016/j.actamat.2018.08.041
Artikel, Bibliographie

Ma, Yangbin ; Xu, Bai-Xiang ; Albe, Karsten ; Grünebohm, Anna (2018)
Tailoring the electrocaloric effect by internal bias fields and field protocols.
In: Physical Review Applied, 10 (2)
doi: 10.1103/PhysRevApplied.10.024048
Artikel, Bibliographie

Stukowski, Alexander
Hrsg.: Andreoni, Wanda ; Yip, Sidney (2018)
Dislocation Analysis Tool for Atomistic Simulations.
In: Handbook of Materials Modeling
doi: 10.1007/978-3-319-42913-7
Buchkapitel, Bibliographie

Sopu, D. ; Albe, K. ; Eckert, J. (2018)
Metallic glass nanolaminates with shape memory alloys.
In: Acta Materialia, 159
doi: 10.1016/j.actamat.2018.08.034
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Grünebohm, Anna ; Ma, Yang-Bin ; Marathe, Madhura ; Xu, Bai-Xiang ; Albe, Karsten ; Kalcher, Constanze ; Meyer, Kai-Christian ; Shvartsman, Vladimir V. ; Lupascu, Doru C. ; Ederer, Claude (2018)
On the origin of the inverse electrocaloric effect.
In: Energy Technology, 6 (8)
doi: 10.1002/ente.201800166
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Belkofsi, R. ; Adjaoud, O. ; Belabbas, I. (2018)
Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study.
In: Modelling and Simulation in Materials Science and Engineering, 26 (6)
doi: 10.1088/1361-651X/aacbed
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Morozovska, Anna N. ; Vorotiahin, Ivan S. ; Fomichov, Yevhen M. ; Scherbakov, Christian M. (2018)
Nanoferroics: State-of-art, gradient-driven couplings and advanced applications (Author’s review).
In: Semiconductor Physics Quantum Electronics and Optoelectronics, 21 (2)
doi: 10.15407/spqeo21.02.139
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Brink, Tobias ; Albe, Karsten (2018)
From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour.
In: Acta Materialia, 156
doi: 10.1016/j.actamat.2018.06.036
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Goel, Saurav ; Cross, Graham ; Stukowski, Alexander ; Gamsjäger, Ernst ; Beake, Ben ; Agrawal, Anupam (2018)
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten.
In: Computational Materials Science, 152
doi: 10.1016/j.commatsci.2018.04.044
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Wissel, Kerstin ; Heldt, Jonas ; Groszewicz, Pedro B. ; Dasgupta, Supratik ; Breitzke, Hergen ; Donzelli, Manuel ; Waidha, Aamir I. ; Fortes, Andrew Dominic ; Rohrer, Jochen ; Slater, Peter R. ; Buntkowsky, Gerd ; Clemens, Oliver (2018)
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
In: Inorganic Chemistry, 57 (11)
doi: 10.1021/acs.inorgchem.8b00661
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Weyland, Florian ; Bradesko, Andraz ; Ma, Yang-Bin ; Koruza, Jurij ; Xu, Bai-Xiang ; Albe, Karsten ; Rojac, Tadej ; Novak, Nikola (2018)
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
In: Energy Technology, 6 (8)
doi: 10.1002/ente.201800140
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Barragan-Yani, D. ; Albe, K. (2018)
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
In: Journal of Applied Physics, 123 (16)
doi: 10.1063/1.5026483
Artikel, Bibliographie

Genenko, Yuri A. ; Khachaturyan, R. ; Schultheiß, Jan ; Ossipov, Alexander ; Daniels, John E. ; Koruza, Jurij (2018)
Stochastic multistep polarization switching in ferroelectrics.
In: Physical Review B, 97 (14)
doi: 10.1103/PhysRevB.97.144101
Artikel, Bibliographie

Nowroozi, Mohammad Ali ; Ivlev, Sergei ; Rohrer, Jochen ; Clemens, Oliver (2018)
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
In: Journal of Materials Chemistry A, 6 (11)
doi: 10.1039/c7ta09427b
Artikel, Bibliographie

Ghorbani, Elaheh ; Albe, Karsten (2018)
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, 123 (10)
doi: 10.1063/1.5020376
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Sadowski, Marcel ; Sicolo, Sabrina ; Albe, Karsten (2018)
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, 319
doi: 10.1016/j.ssi.2018.01.047
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Goel, Saurav ; Stukowski, Alexander (2018)
Comment on “Incipient plasticity of diamond during nanoindentation” by C. Xu, C. Liu and H. Wang, RSC Advances, 2017, 7, 36093.
In: RSC Advances, 8 (10)
doi: 10.1039/c7ra12219e
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Moradabadi, Ashkan ; Kaghazchi, Payam ; Rohrer, Jochen ; Albe, Karsten (2018)
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
In: Physical Review Materials, 2 (1)
doi: 10.1103/PhysRevMaterials.2.015402
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Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten (2018)
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319
doi: 10.1016/j.ssi.2018.01.046
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Scudino, Sergio ; Şopu, Daniel (2018)
Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses.
In: Nano Letters, 18 (2)
doi: 10.1021/acs.nanolett.7b04816
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Eliseev, Eugene A. ; Vorotiahin, Ivan S. ; Fomichov, Yevhen M. ; Glinchuk, Maya D. ; Kalinin, Sergei V. ; Genenko, Yuri A. ; Morozovska, Anna N. (2018)
Defect-driven flexochemical coupling in thin ferroelectric films.
In: Physical Review B, 97 (2)
doi: 10.1103/PhysRevB.97.024102
Artikel, Bibliographie

Ghorbani, Elaheh ; Albe, Karsten (2018)
Influence of Cu and Na incorporation on the thermodynamic stability and electronic properties of β-In_2S_3.
In: Journal of Materials Chemistry C, 6 (27)
doi: 10.1039/c8tc01341a
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Yekani, Rana ; Rusak, Evgenia ; Riaz, Adnan ; Breitung, Ben ; Dehm, Simone ; Perera, Delwin ; Rohrer, Jochen ; Rockstuhl, Carsten ; Krupke, Ralph (2018)
Formation of nanocrystalline graphene on germanium.
In: Nanoscale, 10
doi: 10.1039/C8NR01261J
Artikel, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2017)
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations.
In: Acta Materialia, 145
doi: 10.1016/j.actamat.2017.12.014
Artikel, Bibliographie

Foroughi, A. ; Ashuri, H. ; Tavakoli, R. ; Stoica, M. ; Şopu, D. ; Eckert, J. (2017)
Structural modification through pressurized sub-Tg annealing of metallic glasses.
In: Journal of Applied Physics, 122 (21)
doi: 10.1063/1.5004058
Artikel, Bibliographie

Peng, Chuan-Xiao ; Şopu, Daniel ; Song, Kai-Kai ; Zhang, Zhen-Ting ; Wang, Li ; Eckert, Jürgen (2017)
Bond length deviation in CuZr metallic glasses.
In: Physical Review B, 96 (17)
doi: 10.1103/PhysRevB.96.174112
Artikel, Bibliographie

Los, J. H. ; Kroes, J. M. H. ; Albe, K. ; Gordillo, R. M. ; Katsnelson, M. I. ; Fasolino, A. (2017)
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN.
In: Physical Review B, 96 (18)
doi: 10.1103/PhysRevB.96.184108
Artikel, Bibliographie

Pforr, Florian ; Meyer, Kai-Christian ; Major, Marton ; Albe, Karsten ; Donner, Wolfgang ; Stuhr, Uwe ; Ivanov, Alexandre (2017)
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
In: Physical Review B, 96 (18)
doi: 10.1103/PhysRevB.96.184107
Artikel, Bibliographie

Şopu, D. ; Stukowski, A. ; Stoica, M. ; Scudino, S. (2017)
Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses.
In: Physical Review Letters, 119 (19)
doi: 10.1103/PhysRevLett.119.195503
Artikel, Bibliographie

Rohrer, Jochen ; Vrankovic, Dragoljub ; Cupid, Damian ; Riedel, Ralf ; Seifert, Hans J. ; Albe, Karsten ; Graczyk-Zajac, Magdalena (2017)
Si- and Sn-containing SiOCN-based nanocomposites as anode materials for lithium ion batteries: synthesis, thermodynamic characterization and modeling.
In: International Journal of Materials Research, 108 (11)
doi: 10.3139/146.111517
Artikel, Bibliographie

Vrankovic, Dragoljub ; Graczyk-Zajac, Magdalena ; Kalcher, Constanze ; Rohrer, Jochen ; Becker, Malin ; Stabler, Christina ; Trykowski, Grzegorz ; Albe, Karsten ; Riedel, Ralf (2017)
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
In: ACS Nano, 11 (11)
doi: 10.1021/acsnano.7b06031
Artikel, Bibliographie

Lepple, Maren ; Rohrer, Jochen ; Adam, Robert ; Cupid, Damian M. ; Rafaja, David ; Albe, Karsten ; Seifert, Hans J. (2017)
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods.
In: International Journal of Materials Research, 108 (11)
doi: 10.3139/146.111560
Artikel, Bibliographie

Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bulatov, Vasily V. (2017)
Probing the limits of metal plasticity with molecular dynamics simulations.
In: Nature, 550
doi: 10.1038/nature23472
Artikel, Bibliographie

Fingerle, Mathias ; Buchheit, Roman ; Sicolo, Sabrina ; Albe, Karsten ; Hausbrand, René (2017)
Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach.
In: Chemistry of Materials, 29 (18)
doi: 10.1021/acs.chemmater.7b00890
Artikel, Bibliographie

Utt, Daniel Thomas (2017)
Atomistic Simulation of Grain Boundary Effects in a high Entrophy Alloy.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Meyer, Kai-Christian ; Koch, Leonie ; Albe, Karsten (2017)
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
In: Journal of the American Ceramic Society, 101 (1)
doi: 10.1111/jace.15207
Artikel, Bibliographie

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Interface-controlled creep in metallic glass composites.
In: Acta Materialia, 141
doi: 10.1016/j.actamat.2017.08.058
Artikel, Bibliographie

Koch, Leonie ; Granberg, Fredric ; Brink, Tobias ; Utt, Daniel ; Albe, Karsten ; Djurabekova, Flyura ; Nordlund, Kai (2017)
Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system.
In: Journal of Applied Physics, 122 (10)
doi: 10.1063/1.4990950
Artikel, Bibliographie

Sadowski, Marcel (2017)
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Khachaturyan, Ruben ; Wehner, Jens ; Genenko, Yuri A. (2017)
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics: A self-consistent mesoscopic switching model.
In: Physical Review B, 96 (5)
doi: 10.1103/PhysRevB.96.054113
Artikel, Bibliographie

Kalcher, Constanze ; Adjaoud, Omar ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Reinforcement of nanoglasses by interface strengthening.
In: Scripta Materialia, 141
doi: 10.1016/j.scriptamat.2017.08.004
Artikel, Bibliographie

Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017)
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35)
doi: 10.1039/C7TC03031B
Artikel, Bibliographie

Azim, M. A. ; Gorr, B. ; Christ, H.-J. ; Lenchuk, O. ; Albe, K. ; Schliephake, D. ; Heilmaier, M. (2017)
Effect of Ti content and nitrogen on the high-temperature oxidation behavior of (Mo,Ti) 5 Si 3.
In: Intermetallics, 90
doi: 10.1016/j.intermet.2017.05.023
Artikel, Bibliographie

Bergmann, S. ; Albe, K. ; Flegel, E. ; Barragan-Yani, D. A. ; Wagner, B. (2017)
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
In: Modelling and Simulation in Materials Science and Engineering, 25 (6)
doi: 10.1088/1361-651X/aa7862
Artikel, Bibliographie

Vorotiahin, Ivan S. ; Eliseev, Eugene A. ; Li, Qian ; Kalinin, Sergei V. ; Genenko, Yuri A. ; Morozovska, Anna N. (2017)
Tuning the polar states of ferroelectric films via surface charges and flexoelectricity.
In: Acta Materialia, 137
doi: 10.1016/j.actamat.2017.07.033
Artikel, Bibliographie

Mock, Markus ; Albe, Karsten (2017)
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations.
In: Journal of Nuclear Materials, 494
doi: 10.1016/j.jnucmat.2017.07.021
Artikel, Bibliographie

Ranecky, S. T. ; Watanabe, H. ; Ogawa, J. ; Oka, T. ; Gölden, D. ; Alff, L. ; Genenko, Y. A. (2017)
Experimental and theoretical study of AC losses in variable asymmetrical magnetic environments.
In: Superconductor Science and Technology, 30 (8)
doi: 10.1088/1361-6668/aa73bc
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2017)
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
In: Acta Materialia
doi: 10.1016/j.actamat.2017.05.070
Artikel, Bibliographie

Perera, Delwin (2017)
Influence of hydrogen on the electronic structure of grain boundaries in graphene.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Simsek Sanli, E. ; Barragan-Yani, D. ; Ramasse, Q. M. ; Albe, Karsten ; Mainz, R. ; Abou-Ras, D. ; Weber, A. ; Kleebe, Hans-Joachim ; Aken, Peter A. van (2017)
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In, Ga)Se2 thin-film absorbers.
In: Physical Review B, 95 (19)
doi: 10.1103/PhysRevB.95.195209
Artikel, Bibliographie

Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul (2017)
Atomicrex—a general purpose tool for the construction of atomic interaction models.
In: Modelling and Simulation in Materials Science and Engineering, 25 (5)
doi: 10.1088/1361-651X/aa6ecf
Artikel, Bibliographie

Sicolo, Sabrina ; Fingerle, Mathias ; Hausbrand, René ; Albe, Karsten (2017)
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
In: Journal of Power Sources, 354
doi: 10.1016/j.jpowsour.2017.04.005
Artikel, Bibliographie

Khachaturyan, R. ; Zhukov, Sergey ; Schultheiß, Jan ; Galassi, C. ; Reimuth, C. ; Koruza, Jurij ; Seggern, Heinz von ; Genenko, Yuri A. (2017)
Polarization-switching dynamics in bulk ferroelectrics with isometric and oriented anisometric pores.
In: Journal of Physics D: Applied Physics, 50
doi: 10.1088/1361-6463/aa519c
Artikel, Bibliographie

Ngô, B.-N. D. ; Roschning, B. ; Albe, K. ; Weissmüller, J. ; Markmann, J. (2017)
On the origin of the anomalous compliance of dealloying-derived nanoporous gold.
In: Scripta Materialia, 130
doi: 10.1016/j.scriptamat.2016.11.006
Artikel, Bibliographie

Lenchuk, Olena (2017)
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Barragan-Yani, Daniel ; Albe, Karsten (2017)
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
In: Physical Review B, 95 (11)
doi: 10.1103/PhysRevB.95.115203
Artikel, Bibliographie

Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Rohrer, Jochen ; Munnangi, Anji Reddy ; Clemens, Oliver (2017)
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
In: Chemistry of Materials, 29 (8)
doi: 10.1021/acs.chemmater.6b05075
Artikel, Bibliographie

Meyer, Kai-Christian ; Albe, Karsten (2017)
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
In: J. Mater. Chem. A, 5 (9)
doi: 10.1039/C6TA10566A
Artikel, Bibliographie

Li, Tao ; Sharma, Pankaj ; Lipatov, Alexey ; Lee, Hyungwoo ; Lee, Jung-Woo ; Zhuravlev, Mikhail Y. ; Paudel, Tula R. ; Genenko, Yuri A. ; Eom, Chang-Beom ; Tsymbal, Evgeny Y. ; Sinitskii, Alexander ; Gruverman, Alexei (2017)
Polarization-Mediated Modulation of Electronic and Transport Properties of Hybrid MoS_2–BaTiO_3–SrRuO_3 Tunnel Junctions.
In: Nano Letters, 17 (2)
doi: 10.1021/acs.nanolett.6b04247
Artikel, Bibliographie

Ma, Yang-Bin ; Molin, Christian ; Shvartsman, Vladimir V. ; Gebhardt, Sylvia ; Lupascu, Doru C. ; Albe, Karsten ; Xu, Bai-Xiang (2017)
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
In: J. Appl. Phys., 121 (2)
doi: 10.1063/1.4973574
Artikel, Bibliographie

Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. (2017)
Flexocoupling impact on the kinetics of polarization reversal.
In: Physical Review B, 95 (1)
doi: 10.1103/PhysRevB.95.014104
Artikel, Bibliographie

Brink, Tobias (2017)
Heterogeneities in Metallic Glasses: Atomistic Computer Simulations on the Structure and Mechanical Properties of Copper–Zirconium Alloys and Composites.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Meyer, Kai-Christian (2017)
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Brink, Tobias ; Koch, Leonie ; Albe, Karsten (2016)
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses.
In: Physical Review B, 94 (22)
doi: 10.1103/PhysRevB.94.224203
Artikel, Bibliographie

Wagner, Johannes ; Adjaoud, Omar ; Marquardt, Katharina ; Jahn, Sandro (2016)
Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations.
In: Contributions to Mineralogy and Petrology, 171 (12)
doi: 10.1007/s00410-016-1308-y
Artikel, Bibliographie

Dietrich, Christian ; Sadowski, Marcel ; Sicolo, Sabrina ; Weber, Dominik A. ; Sedlmaier, Stefan J. ; Weldert, Kai S. ; Indris, Sylvio ; Albe, Karsten ; Janek, Jürgen ; Zeier, Wolfgang G. (2016)
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
In: Chemistry of Materials, 28 (23)
doi: 10.1021/acs.chemmater.6b04175
Artikel, Bibliographie

Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016)
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Trans., 45 (1)
doi: 10.1039/c5dt03141a
Artikel, Bibliographie

Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. ; Vorotiahin, Ivan S. ; Silibin, Maxim V. ; Cao, Ye ; Kim, Yunseok ; Glinchuk, Maya D. ; Kalinin, Sergei V. (2016)
Flexocoupling impact on size effects of piezoresponse and conductance in mixed-type ferroelectric semiconductors under applied pressure.
In: Physical Review B, 94 (17)
doi: 10.1103/PhysRevB.94.174101
Artikel, Bibliographie

Javaid, Farhan ; Stukowski, Alexander ; Durst, Karsten (2016)
3D Dislocation Structure Evolution in Strontium Titanate: Spherical Indentation Experiments and MD Simulations.
In: Journal of the American Ceramic Society, 100 (3)
doi: 10.1111/jace.14626
Artikel, Bibliographie

Ma, Yang-Bin ; Grünebohm, Anna ; Meyer, Kai-Christian ; Albe, Karsten ; Xu, Bai-Xiang (2016)
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
In: Physical Review B, 94 (9)
doi: 10.1103/PhysRevB.94.094113
Artikel, Bibliographie

Ma, Yang-Bin ; Novak, Nikola ; Koruza, Jurij ; Yang, Tongqing ; Albe, Karsten ; Xu, Bai-Xiang (2016)
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
In: Physical Review B, 94 (10)
doi: 10.1103/PhysRevB.94.100104
Artikel, Bibliographie

Sicolo, Sabrina ; Albe, Karsten (2016)
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
In: Journal of Power Sources, 331
doi: 10.1016/j.jpowsour.2016.09.059
Artikel, Bibliographie

Stukowski, Alexander (2016)
Visualization and Analysis Strategies for Atomistic Simulations.
In: Multiscale Materials Modeling for Nanomechanics
doi: 10.1007/978-3-319-33480-6_10
Buchkapitel, Bibliographie

Peña-Roche, J. ; Genenko, Y. A. ; Badía-Majós, A. (2016)
Magnetic invisibility of the magnetically coated type-II superconductor in partially penetrated state.
In: Applied Physics Letters, 109 (9)
doi: 10.1063/1.4961672
Artikel, Bibliographie

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2016)
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 6 (1)
doi: 10.1038/srep31739
Artikel, Bibliographie

Zhukov, S. ; Glaum, Julia ; Kungl, Hans ; Sapper, Eva ; Dittmer, Robert ; Genenko, Yuri A. ; Seggern, Heinz von (2016)
Fatigue effect on polarization switching dynamics in polycrystalline bulk ferroelectrics.
In: Journal of Applied Physics, 120 (6)
doi: 10.1063/1.4960691
Artikel, Bibliographie

Moradabadi, Ashkan ; Kaghazchi, Payam (2016)
Thermodynamics and kinetics of defects in Li2S.
In: Applied Physics Letters, 108 (21)
doi: 10.1063/1.4952434
Artikel, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2016)
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
In: Acta Materialia, 113
doi: 10.1016/j.actamat.2016.05.002
Artikel, Bibliographie

Zhang, R. F. ; Beyerlein, I. J. ; Zheng, S. J. ; Zhang, S. H. ; Stukowski, A. ; Germann, T. C. (2016)
Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps.
In: Acta Materialia, 113
doi: 10.1016/j.actamat.2016.05.015
Artikel, Bibliographie

Brink, Tobias ; Peterlechner, Martin ; Rösner, Harald ; Albe, Karsten ; Wilde, Gerhard (2016)
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses.
In: Physical Review Applied, 5 (5)
doi: 10.1103/PhysRevApplied.5.054005
Artikel, Bibliographie

Gassmann, Jürgen ; Yampolskii, Sergey V. ; Genenko, Yuri A. ; Reusch, Thilo C. G. ; Klein, Andreas (2016)
Functional Interfaces for Transparent Organic Electronic Devices: Consistent Description of Charge Injection by Combining In Situ XPS and Current Voltage Measurements with Self-Consistent Modeling.
In: The Journal of Physical Chemistry C, 120 (19)
doi: 10.1021/acs.jpcc.6b02567
Artikel, Bibliographie

Zhang, Zhibo ; Stukowski, Alexander ; Urbassek, Herbert M. (2016)
Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation.
In: Computational Materials Science, 119
doi: 10.1016/j.commatsci.2016.03.039
Artikel, Bibliographie

Abou-Ras, Daniel ; Schmidt, Sebastian S. ; Schäfer, Norbert ; Kavalakkatt, Jaison ; Rissom, Thorsten ; Unold, Thomas ; Kirchartz, Thomas ; Simsek Sanli, Ekin ; Aken, Peter A. van ; Ramasse, Quentin M. ; Kleebe, Hans-Joachim ; Azulay, Doron ; Balberg, Isaac ; Millo, Oded ; Cojocaru-Mirédin, Oana ; Barragan-Yani, Daniel ; Albe, Karsten ; Haarstrich, Jakob ; Ronning, Carsten (2016)
Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2 thin films for solar cells - a review.
In: Physica status solidi (RRL) - Rapid Research Letters, 10 (5)
doi: 10.1002/pssr.201510440
Artikel, Bibliographie

Trushin, O. ; Maras, E. ; Stukowski, A. ; Granato, E. ; Ying, S. C. ; Jónsson, H. ; Ala-Nissila, T. (2016)
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy.
In: Modelling and Simulation in Materials Science and Engineering, 24 (3)
doi: 10.1088/0965-0393/24/3/035007
Artikel, Bibliographie

Mackenchery, Karoon ; Valisetty, Ramakrishna R. ; Namburu, Raju R. ; Stukowski, Alexander ; Rajendran, Arunachalam M. ; Dongare, Avinash M. (2016)
Dislocation evolution and peak spall strengths in single crystal and nanocrystalline Cu.
In: Journal of Applied Physics, 119 (4)
doi: 10.1063/1.4939867
Artikel, Bibliographie

Goel, Saurav ; Kovalchenko, Andrii ; Stukowski, Alexander ; Cross, Graham (2016)
Influence of microstructure on the cutting behaviour of silicon.
In: Acta Materialia, 105
doi: 10.1016/j.actamat.2015.11.046
Artikel, Bibliographie

Zhukov, Sergey ; Genenko, Yuri A. ; Koruza, Jurij ; Schultheiß, Jan ; Seggern, Heinz von ; Sakamoto, Wataru ; Ichikawa, Hiroki ; Murata, Tatsuro ; Hayashi, Koichiro ; Yogo, Toshinobu (2016)
Effect of texturing on polarization switching dynamics in ferroelectric ceramics.
In: Applied Physics Letters, 108 (1)
doi: 10.1063/1.4939684
Artikel, Bibliographie

Hang, Tian ; Glaum, Julia ; Genenko, Yuri A. ; Phung, Toan ; Hoffman, Mark (2016)
Investigation of partial discharge in piezoelectric ceramics.
In: Acta Materialia, 102
doi: 10.1016/j.actamat.2015.09.031
Artikel, Bibliographie

Koch, Leonie (2015)
Computer simulations of ordering effects and dislocation structures in high entropy alloys.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
In: Journal of Materials Science, 51
doi: 10.1007/s10853-015-9494-y
Artikel, Bibliographie

Zhukov, Sergey ; Acosta, Matias ; Genenko, Yuri A. ; Seggern, Heinz von (2015)
Polarization dynamics variation across the temperature- and composition-driven phase transitions in the lead-free Ba(Zr0.2Ti0.8)O3−x(Ba0.7Ca0.3)TiO3 ferroelectrics.
In: Journal of Applied Physics, 118 (13)
doi: 10.1063/1.4932641
Artikel, Bibliographie

Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015)
High-Pressure Synthesis of Novel Boron Oxynitride ‘B6N4O3’ with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17)
doi: 10.1021/acs.chemmater.5b01706
Artikel, Bibliographie

Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015)
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17)
doi: 10.1021/acs.chemmater.5b01706
Artikel, Bibliographie

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015)
Monte Carlo simulations of the electrocaloric effect in relaxor ferroelectrics.
doi: 10.1109/ISAF.2015.7172706
Konferenzveröffentlichung, Bibliographie

Hörmann, Nicolas G. ; Gross, Axel ; Rohrer, Jochen ; Kaghazchi, Payam (2015)
Stabilization of the γ-Sn phase in tin nanoparticles and nanowires.
In: Applied Physics Letters, 107 (12)
doi: 10.1063/1.4931353
Artikel, Bibliographie

Perera, Delwin (2015)
Density functional theory calculations on tilt grain boundaries in graphene.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015)
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 227
doi: 10.1016/j.jssc.2015.03.023
Artikel, Bibliographie

Genenko, Yuri A. ; Rauh, Hermann ; Kurdi, Samer (2015)
Finite-element simulations of hysteretic alternating current losses in a magnetically coated superconducting tubular wire subject to an oscillating transverse magnetic field.
In: Journal of Applied Physics, 117 (24)
doi: 10.1063/1.4922982
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2015)
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103
doi: 10.1016/j.commatsci.2015.02.029
Artikel, Bibliographie

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam (2015)
On the origin of anisotropic lithiation of silicon.
In: Journal of Power Sources, 293
doi: 10.1016/j.jpowsour.2015.05.057
Artikel, Bibliographie

Ngô, Bao-Nam Dinh ; Stukowski, Alexander ; Mameka, Nadiia ; Markmann, Jürgen ; Albe, Karsten ; Weissmüller, Jörg (2015)
Anomalous compliance and early yielding of nanoporous gold.
In: Acta Materialia, 93
doi: 10.1016/j.actamat.2015.04.021
Artikel, Bibliographie

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015)
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
In: Physical Review B, 91 (18)
Artikel, Bibliographie

Brink, Tobias ; Şopu, Daniel ; Albe, Karsten (2015)
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
In: Physical Review B, 91 (18)
doi: 10.1103/PhysRevB.91.184103
Artikel, Bibliographie

Şopu, Daniel ; Albe, Karsten (2015)
Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses.
In: Beilstein Journal of Nanotechnology, 6
doi: 10.3762/bjnano.6.56
Artikel, Bibliographie

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten (2015)
Mechanisms of aging and fatigue in ferroelectrics.
In: Materials Science and Engineering: B, 192
doi: 10.1016/j.mseb.2014.10.003
Artikel, Bibliographie

Witte, Wolfram ; Abou-Ras, Daniel ; Albe, Karsten ; Bauer, Gottfried H. ; Bertram, Frank ; Boit, Christian ; Brüggemann, Rudolf ; Christen, Jürgen ; Dietrich, Jens ; Eicke, Axel ; Hariskos, Dimitrios ; Maiberg, Matthias ; Mainz, Roland ; Meessen, Max ; Müller, Mathias ; Neumann, Oliver ; Orgis, Thomas ; Paetel, Stefan ; Pohl, Johan ; Rodriguez-Alvarez, Humberto ; Scheer, Roland ; Schock, Hans-Werner ; Unold, Thomas ; Weber, Alfons ; Powalla, Michael (2015)
Gallium gradients in Cu(In,Ga)Se2 thin-film solar cells.
In: Progress in Photovoltaics: Research and Applications, 23
doi: 10.1002/pip.2485
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, 97
doi: 10.1016/j.scriptamat.2014.10.007
Artikel, Bibliographie

Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; Seggern, Heinz von (2015)
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
In: Materials Science and Engineering: B, 192
doi: 10.1016/j.mseb.2014.10.014
Artikel, Bibliographie

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram (2015)
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
In: Materials Science and Engineering: B, 192
doi: 10.1016/j.mseb.2014.11.014
Artikel, Bibliographie

Avchaciov, K. A. ; Ritter, Y. ; Djurabekova, F. ; Nordlund, K. ; Albe, K. (2014)
Effect of ion irradiation on structural properties of Cu64Zr36 metallic glass.
In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 341
doi: 10.1016/j.nimb.2014.06.036
Artikel, Bibliographie

Stukowski, Alexander (2014)
A triangulation-based method to identify dislocations in atomistic models.
In: Journal of the Mechanics and Physics of Solids, 70
doi: 10.1016/j.jmps.2014.06.009
Artikel, Bibliographie

Ruestes, C. J. ; Stukowski, A. ; Tang, Y. ; Tramontina, D. R. ; Erhart, P. ; Remington, B. A. ; Urbassek, H. M. ; Meyers, M. A. ; Bringa, E. M. (2014)
Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution.
In: Materials Science and Engineering: A, 613
doi: 10.1016/j.msea.2014.07.001
Artikel, Bibliographie

Nikolaenko, Y. M. ; Kuzovlev, Y. E. ; Medvedev, Y. V. ; Mezin, N. I. ; Fasel, C. ; Gurlo, A. ; Schlicker, L. ; Bayer, T. J. M. ; Genenko, Y. A. (2014)
Macro- and microscopic properties of strontium doped indium oxide.
In: Journal of Applied Physics, 116 (4)
doi: 10.1063/1.4891216
Artikel, Bibliographie

Zuo, Yinan ; Genenko, Yuri A. ; Xu, Bai-Xiang (2014)
Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity.
In: Journal of Applied Physics, 116 (4)
doi: 10.1063/1.4891259
Artikel, Bibliographie

Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; Slater, Peter R. (2014)
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, 53 (12)
doi: 10.1021/ic402988y
Artikel, Bibliographie

Kalcher, Constanze (2014)
Monte Carlo Simulations of the Electrocaloric Effect in Relaxor Ferroelectrics.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Ruestes, C. J. ; Bringa, E. M. ; Stukowski, A. ; Rodríguez Nieva, J. F. ; Tang, Y. ; Meyers, M. A. (2014)
Plastic deformation of a porous bcc metal containing nanometer sized voids.
In: Computational Materials Science, 88
doi: 10.1016/j.commatsci.2014.02.047
Artikel, Bibliographie

Gröting, Melanie ; Albe, Karsten (2014)
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 213
doi: 10.1016/j.jssc.2014.02.017
Artikel, Bibliographie

Mock, Markus (2014)
Analytical Bond-Order Potential for α- and ß-Tin.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014)
Magnetic cloaking by a paramagnet/superconductor cylindrical tube in the critical state.
In: Applied Physics Letters, 104 (14)
doi: 10.1063/1.4870841
Artikel, Bibliographie

Bünz, Jonas ; Brink, Tobias ; Tsuchiya, Koichi ; Meng, Fanqiang ; Wilde, Gerhard ; Albe, Karsten (2014)
Low temperature heat capacity of a severely deformed metallic glass.
In: Physical Review Letters, 112
Artikel, Bibliographie

Genenko, Yuri A. ; Hirsch, Ofer ; Erhart, Paul (2014)
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields.
In: Journal of Applied Physics, 115 (10)
doi: 10.1063/1.4867984
Artikel, Bibliographie

Stukowski, Alexander (2014)
Computational Analysis Methods in Atomistic Modeling of Crystals.
In: JOM, 66 (3)
doi: 10.1007/s11837-013-0827-5
Artikel, Bibliographie

Tramontina, Diego ; Erhart, Paul ; Germann, Timothy ; Hawreliak, James ; Higginbotham, Andrew ; Park, Nigel ; Ravelo, Ramón ; Stukowski, Alexander ; Suggit, Mathew ; Tang, Yizhe ; Wark, Justin ; Bringa, Eduardo (2014)
Molecular dynamics simulations of shock-induced plasticity in tantalum.
In: High Energy Density Physics, 10
doi: 10.1016/j.hedp.2013.10.007
Artikel, Bibliographie

Goel, Saurav ; Faisal, Nadimul Haque ; Ratia, Vilma ; Agrawal, Anupam ; Stukowski, Alexander (2014)
Atomistic investigation on the structure–property relationship during thermal spray nanoparticle impact.
In: Computational Materials Science, 84
doi: 10.1016/j.commatsci.2013.12.011
Artikel, Bibliographie

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Bai-Xiang (2014)
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 115 (8)
doi: 10.1063/1.4866359
Artikel, Bibliographie

Gröting, Melanie ; Albe, Karsten (2014)
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
In: Physical Review B, 89 (5)
doi: 10.1103/PhysRevB.89.054105
Artikel, Bibliographie

Zhukov, Sergey ; Kungl, Hans ; Genenko, Yuri A. ; Seggern, Heinz von (2014)
Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects.
In: Journal of Applied Physics, 115 (1)
doi: 10.1063/1.4860335
Artikel, Bibliographie

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014)
Magnetic detectability of a finite size paramagnet/superconductor cylindrical cloak.
In: Applied Physics Letters, 104 (3)
doi: 10.1063/1.4862265
Artikel, Bibliographie

Rohrer, Jochen ; Kaghazchi, Payam (2014)
Structure Sensitivity in the Decomposition of Ethylene Carbonate on Si Anodes.
In: ChemPhysChem
doi: 10.1002/cphc.201402456
Artikel, Bibliographie

Albe, Karsten ; Ritter, Yvonne ; Şopu, Daniel (2013)
Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations.
In: Mechanics of Materials, 67
doi: 10.1016/j.mechmat.2013.06.004
Artikel, Bibliographie

Witte, W. ; Powalla, M. ; Hariskos, D. ; Eicke, A. ; Botros, M. ; Schock, H.-W. ; Abou-Ras, D. ; Mainz, R. ; Rodríguez-Alvarez, H. ; Unold, T. ; Bauer, G. H. ; Brüggemann, R. ; Heise, S. J. ; Neumann, O. ; Meessen, M. ; Christen, J. ; Bertram, F. ; Klein, Andreas ; Adler, T. ; Albe, K. ; Pohl, J. ; Martin, M. ; De Souza, Roger A. ; Nagarajan, L. ; Beckers, T. ; Boit, C. ; Dietrich, J. ; Hetterich, M. ; Zhang, Z. ; Scheer, R. ; Kempa, H. ; Orgis, T. (2013)
Chemical Gradients in Cu(In,Ga)(S,Se)2 Thin-Film Solar Cells: Results of the GRACIS Project.
doi: 10.4229/27thEUPVSEC2012-3BO.4.1
Artikel, Bibliographie

Rauh, H. ; Ma, G. T. (2013)
Hysteretic ac loss of a superconductor strip subject to an oscillating transverse magnetic field: Geometrical and electromagnetic effects.
In: Journal of Applied Physics, 114 (19)
doi: 10.1063/1.4827176
Artikel, Bibliographie

Zhukov, Sergey ; Genenko, Yuri A. ; Acosta, Matias ; Humburg, Heide ; Jo, Wook ; Rödel, Jürgen ; Seggern, Heinz von (2013)
Polarization dynamics across the morphotropic phase boundary in Ba(Zr0.2Ti0.8)O3-x(Ba0.7Ca0.3)TiO3 ferroelectrics.
In: Applied Physics Letters, 103 (15)
doi: 10.1063/1.4824730
Artikel, Bibliographie

Kobler, Aaron ; Lohmiller, Jochen ; Schäfer, Jonathan ; Kerber, Michael ; Castrup, Anna ; Kashiwar, Ankush ; Gruber, Patric A. ; Albe, Karsten ; Hahn, Horst ; Kübel, Christian (2013)
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films.
In: Beilstein Journal of Nanotechnology, 4
doi: 10.3762/bjnano.4.64
Artikel, Bibliographie

Hayn, Silke (2013)
First-principles calculations on the structural and thermodynamic stability of (Na1/2Bi1/2,Ba)TiO3 and Pb(Zr,Ti)O3.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Schäfer, Jonathan ; Albe, Karsten (2013)
Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni–Fe.
In: Beilstein Journal of Nanotechnology, 4
doi: 10.3762/bjnano.4.63
Artikel, Bibliographie

Genenko, Yuri A. ; Wehner, Jens ; Seggern, Heinz von (2013)
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
In: Journal of Applied Physics, 114 (8)
doi: 10.1063/1.4818951
Artikel, Bibliographie

Ma, G. T. ; Rauh, H. (2013)
Thermo-electromagnetic properties of a magnetically shielded superconductor strip: theoretical foundations and numerical simulations.
In: Superconductor Science and Technology, 26 (10)
doi: 10.1088/0953-2048/26/10/105001
Artikel, Bibliographie

Rohrer, Jochen ; Albe, Karsten (2013)
Insights into Degradation of Si Anodes from First-Principle Calculations.
In: The Journal of Physical Chemistry C, 117 (37)
doi: 10.1021/jp401379d
Artikel, Bibliographie

Goel, Saurav ; Stukowski, Alexander ; Luo, Xichun ; Agrawal, Anupam ; Reuben, Robert L. (2013)
Anisotropy of single-crystal 3C–SiC during nanometric cutting.
In: Modelling and Simulation in Materials Science and Engineering, 21 (6)
doi: 10.1088/0965-0393/21/6/065004
Artikel, Bibliographie

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2013)
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
In: Physical Review B, 88 (4)
doi: 10.1103/PhysRevB.88.045428
Artikel, Bibliographie

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013)
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2)
doi: 10.1103/PhysRevB.88.024107
Artikel, Bibliographie

Pohl, Johan ; Albe, Karsten (2013)
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
In: Physical Review B, 87 (24)
doi: 10.1103/PhysRevB.87.245203
Artikel, Bibliographie

Avchaciov, K. A. ; Ritter, Y. ; Djurabekova, F. ; Nordlund, K. ; Albe, K. (2013)
Controlled softening of Cu64Zr36 metallic glass by ion irradiation.
In: Applied Physics Letters, 102 (18)
doi: 10.1063/1.4804630
Artikel, Bibliographie

Koch, Leonie (2013)
Atomistic Simulation of Shear Localization in Metallic Glasses.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Tolvanen, Antti ; Albe, Karsten (2013)
Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity.
In: Beilstein Journal of Nanotechnology, 4
doi: 10.3762/bjnano.4.17
Artikel, Bibliographie

Gröting, Melanie (2013)
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pohl, Johan (2013)
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Ruiz, H. S. ; Badía-Majós, A. ; Genenko, Yuri A. ; Yampolskii, Sergey V. (2013)
Strong Localization of the Density of Power Losses in Type-II Superconducting Wires.
In: IEEE Transactions on Applied Superconductivity, 23 (3)
doi: 10.1109/TASC.2012.2232695
Artikel, Bibliographie

Schäfer, Jonathan (2013)
Atomistic simulations of plasticity in nanocrystalline alloys.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten (2013)
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip.
In: Journal of Applied Physics, 114 (14)
doi: 10.1063/1.4821763
Artikel, Bibliographie

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten (2012)
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
In: Physical Review B, 86 (13)
doi: 10.1103/PhysRevB.86.134118
Artikel, Bibliographie

Schäfer, Jonathan ; Albe, Karsten (2012)
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding.
In: Acta Materialia, 60 (17)
doi: 10.1016/j.actamat.2012.07.044
Artikel, Bibliographie

Simon, Daniel (2012)
Deformation mechanisms in nanocrystalline cooper: Molecular dynamics simulations on the influence of strain rate and temperature.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012)
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10)
doi: 10.1002/cphc.201200257
Artikel, Bibliographie

Schäfer, Jonathan ; Ashkenazy, Yinon ; Albe, Karsten ; Averback, Robert S. (2012)
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys.
In: Materials Science and Engineering A, 546 (307)
doi: 10.1016/j.msea.2012.03.078
Artikel, Bibliographie

Ritter, Yvonne ; Albe, Karsten (2012)
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses.
In: J. Appl. Phys., 111 (10)
doi: 10.1063/1.4717748
Artikel, Bibliographie

Ruiz, H. S. ; Badía-Majós, A. ; Genenko, Yuri A. ; Rauh, Hermann ; Yampolskii, Sergey V. (2012)
Superconducting wire subject to synchronous oscillating excitations: Power dissipation, magnetic response, and low-pass filtering.
In: Appl. Phys. Lett., 100 (11)
doi: 10.1063/1.3693614
Artikel, Bibliographie

Schäfer, Jonathan ; Albe, Karsten (2012)
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion.
In: Scripta Materialia, 66 (5)
doi: 10.1016/j.scriptamat.2011.11.031
Artikel, Bibliographie

Fähler, Sebastian ; Rößler, Ulrich K. ; Kastner, Oliver ; Eckert, Jürgen ; Eggeler, Gunther ; Emmerich, Heike ; Entel, Peter ; Müller, Stefan ; Quandt, Eckhard ; Albe, Karsten (2012)
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
In: Advanced Engineering Materials, 14 (1-2)
doi: 10.1002/adem.201100178
Artikel, Bibliographie

Ritter, Yvonne (2012)
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pohl, Johan ; Stahl, Christian ; Albe, Karsten (2012)
Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order-disorder transitions in Pt-Rh nanoparticles.
In: Beilstein Journal of Nanotechnology, 3
doi: 10.3762/bjnano.3.1
Artikel, Bibliographie

Agoston, Peter (2011)
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pohl, Johan ; Albe, Karsten (2011)
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
In: J. Appl. Phys., 110 (10)
doi: 10.1063/1.3662187
Artikel, Bibliographie

Ritter, Yvonne ; Albe, Karsten (2011)
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64/Zr36/studied by molecular dynamics simulations.
In: Acta Materialia, 59 (18)
doi: 10.1016/j.actamat.2011.07.063
Artikel, Bibliographie

Ritter, Yvonne ; Sopu, Daniel ; Gleiter, Herbert ; Albe, Karsten (2011)
Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations.
In: Acta Materialia, 59 (17)
doi: 10.1016/j.actamat.2011.07.013
Artikel, Bibliographie

Vo, N. Q. ; Schäfer, J. ; Averback, R. S. ; Albe, K. ; Askenazy, Y. ; Bellon, P. (2011)
Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping.
In: Scripta Materialia, 65 (8)
doi: 10.1016/j.scriptamat.2011.06.048
Artikel, Bibliographie

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011)
Role of copper interstitials in CuInSe2: First-principles calculations.
In: Physical Review B, 84 (12)
doi: 10.1103/PhysRevB.84.121201
Artikel, Bibliographie

Sopu, Daniel (2011)
Molecular Dynamics Simulations of Metallic Nanoglasses.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pohl, Johan ; Albe, Karsten (2011)
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters.
In: App. Phys. Lett., 99 (8)
doi: 10.1063/1.3630028
Artikel, Bibliographie

Hohmann, Mareike V. ; Ágoston, Péter ; Wachau, André ; Bayer, Thorsten J. M. ; Broetz, Joachim ; Albe, Karsten ; Klein, Andreas (2011)
Orientation dependent ionization potential of In2O3: A natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.
In: Journal of Physics: Condensed Matter, 23 (33)
doi: 10.1088/0953-8984/23/33/334203
Artikel, Bibliographie

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten (2011)
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
In: Journal of Solid State Chemistry, 184 (8)
doi: 10.1016/j.jssc.2011.05.044
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2011)
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311)
doi: 10.1103/PhysRevB.84.045311
Artikel, Bibliographie

Sopu, Daniel ; Kotakoski, Jani ; Albe, Karsten (2011)
Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases.
In: Physical Review B, 83 (24)
doi: 10.1103/PhysRevB.83.245416
Artikel, Bibliographie

Gross, Dietmar ; Müller, Ralf ; Müller, Michael ; Xu, Bai-Xiang ; Albe, Karsten (2011)
On the origin of inhomogeneous stress and strain distributions in single-crystalline metallic nanoparticles.
In: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde), 102 (6)
doi: 10.3139/146.110516
Artikel, Bibliographie

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten (2011)
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size.
In: Acta Mater., 59 (8)
doi: 10.1016/j.actamat.2011.01.036
Artikel, Bibliographie

Li, W. N. ; Duan, H. L. ; Albe, K. ; Weissmueller, J. (2011)
Line stress of step edges at crystal surfaces.
In: Surface Science, 605 (9-10)
doi: 10.1016/j.susc.2011.02.013
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2011)
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8)
doi: 10.1016/j.susc.2011.01.007
Artikel, Bibliographie

Sopu, D. ; Ritter, Y. ; Gleiter, H. ; Albe, K. (2011)
Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations.
In: Phys. Rev. B, 83 (10)
doi: 10.1103/PhysRevB.83.
Artikel, Bibliographie

Ágoston, Péter ; Albe, Karsten ; Nieminen, Risto M. ; Puska, Martti J. (2011)
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
In: Physical Review Letters, 106 (6)
doi: 10.1103/PhysRevLett.106.069602
Artikel, Bibliographie

Koerber, Christoph ; Wachau, André ; Agoston, Peter ; Albe, Karsten ; Klein, Andreas (2011)
Self-limited oxygen exchange kinetics at SnO2 surfaces.
In: Phys. Chem. Chem. Phys., 13 (8)
doi: 10.1039/c0cp01935f
Artikel, Bibliographie

Genenko, Yuri A. (2011)
Macroscopic electromagnetic properties of superconductor/soft-magnet heteristructures.
Habilitation, Bibliographie

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011)
Role of copper interstitials in CuInSe₂: First-principles calculations.
In: Physical Review B, 84 (12)
doi: 10.1103/PhysRevB.84.121201
Artikel, Bibliographie

Stukowski, A. ; Albe, K. ; Farkas, D. (2010)
Nanotwinned fcc metals: Strengthening versus softening mechanisms.
In: Phys. Rev. B, 82 (22)
doi: 10.1103/PhysRevB.82.224103
Artikel, Bibliographie

Stukowski, Alexander ; Albe, Karsten (2010)
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
In: Mod. Sim. Mat. Sci. Eng., 18 (8)
doi: 10.1088/0965-0393/18/8/085001
Artikel, Bibliographie

Suffner, Jens ; Agoston, Peter ; Kling, Jens ; Hahn, Horst (2010)
Chemical vapor synthesis of fluorine-doped SnO2 (FTO) nanoparticles.
In: J. Nanoparticle Res., 12 (7)
Artikel, Bibliographie

Agoston, Peter ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2010)
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, 108 (5)
doi: 10.1063/1.3467780
Artikel, Bibliographie

Stukowski, Alexander (2010)
Atomic-scale modeling of nanostructured metals and alloys.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pohl, Johan ; Albe, Karsten (2010)
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
In: J. Appl. Phys., 108 (2)
doi: 10.1063/1.3662187
Artikel, Bibliographie

Rauh, H ; Yampolskaya, G I ; Yampolskii, S V (2010)
Optical transmittance of photonic structures with linearly graded dielectric constituents.
In: New Journal of Physics, 12 (7)
doi: 10.1088/1367-2630/12/7/073033
Artikel, Bibliographie

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten (2010)
A-site occupancy in the lead-free (Bi1/2Na1/2TiO3)0.94–(BaTiO3)0.06 piezoceramic: Combining first-principles study and TEM.
In: Journal of Applied Physics, 107 (11)
doi: 10.1063/1.3437631
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2010)
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19)
doi: 10.1103/PhysRevB.81.195205
Artikel, Bibliographie

Pohl, Johan ; Mueller, Michael ; Seidl, Albrecht ; Albe, Karsten (2010)
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations.
In: J. Cryst. Growth, 312 (8)
doi: 10.1016/j.jcrysgro.2009.09.043
Artikel, Bibliographie

Stukowski, Alexander ; Albe, Karsten (2010)
Dislocation detection algorithm for atomistic simulations.
In: Mod. Sim. Mat. Sci. Eng., 18 (2)
doi: 10.1088/0965-0393/18/2/025016
Artikel, Bibliographie

Stukowski, Alexander (2009)
Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool.
In: Modelling and Simulation in Materials Science and Engineering, 18 (1)
doi: 10.1088/0965-0393/18/1/015012
Artikel, Bibliographie

Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. (2009)
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, 103 (24)
doi: 10.1103/PhysRevLett.103.245501
Artikel, Bibliographie

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Gröting, Melanie ; Albe, Karsten ; Jaegermann, Wolfram ; Wolf, Walter (2009)
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
In: Zeitschrift für Physikalische Chemie, 223 (10-11)
doi: 10.1524/zpch.2009.6082
Artikel, Bibliographie

Agoston, Peter ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2009)
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
In: Journal of Physics: Condensed Matter, 21 (45)
doi: 10.1088/0953-8984/21/45/455801
Artikel, Bibliographie

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009)
Damage production in nanoparticles under light ion irradiation.
In: Phys. Rev. B, 80 (13)
doi: 10.1103/PhysRevB.80.132101
Artikel, Bibliographie

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009)
Low energy cluster deposition of nanoalloys.
In: J. Appl. Phys., 106 (6)
Artikel, Bibliographie

Pohl, Johan ; Albe, Karsten (2009)
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model.
In: Acta Materialia, 57 (14)
doi: 10.1016/j.actamat.2009.05.025
Artikel, Bibliographie

Körber, Christoph ; Ágoston, Péter ; Klein, Andreas (2009)
Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films.
In: Sensors and Actuators B: Chemical, 139 (2)
doi: 10.1016/j.snb.2009.03.067
Artikel, Bibliographie

Sopu, D. ; Albe, K. ; Ritter, Y. ; Gleiter, H. (2009)
From nanoglasses to bulk massive glasses.
In: Appl. Phys. Lett., 94 (19)
doi: 10.1063/1.3130209
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2009)
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., 11 (17)
doi: 10.1039/b900280d
Artikel, Bibliographie

Stukowski, A. ; Markmann, J. ; Weissmueller, J. ; Albe, K. (2009)
Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids.
In: Acta Materialia, 57 (5)
doi: 10.1016/j.actamat.2008.12.01
Artikel, Bibliographie

Ma, Yanming ; Oganov, Artem R. ; Li, Zhenwei ; Xie, Yu ; Kotakoski, Jani (2009)
Novel High Pressure Structures of Polymeric Nitrogen.
In: Phys. Rev. Lett., 102 (6)
doi: 10.1103/PhysRevLett.102.065501
Artikel, Bibliographie

Jaervi, T. T. ; Pohl, D. ; Albe, K. ; Rellinghaus, B. ; Schultz, L. ; Fassbender, J. ; Kuronen, A. ; Nordlund, K. (2009)
From multiply twinned to fcc nanoparticles via irradiation-induced transient amorphization.
In: Europhys. Lett., 85 (2)
doi: 10.1209/0295-5075/85/26001
Artikel, Bibliographie

Albe, Karsten ; Nord, J. ; Nordlund, K. (2009)
Dynamic charge-transfer bond-order potential for gallium nitride.
In: Philos. Mag., 89 (34-36)
doi: 10.1080/14786430903313708
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2008)
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
In: J. Appl. Phys., 104 (4)
doi: 10.1063/1.2956327
Artikel, Bibliographie

Kotakoski, J. ; Albe, K. (2008)
First-principles calculations on solid nitrogen: A comparative study of high-pressure phases.
In: Phys. Rev. B, 77 (14)
doi: 10.1103/PhysRevB.77.144109
Artikel, Bibliographie

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. (2008)
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
In: Physical Review Letters, 100 (9)
doi: 10.1103/PhysRevLett.100.095504
Artikel, Bibliographie

Jin, Z.-H. ; Gumbsch, P. ; Albe, K. ; Ma, E. ; Lu, K. ; Gleiter, H. ; Hahn, H. (2008)
Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals.
In: Acta Mater., 56 (5)
doi: 10.1016/j.actamat.2007.11.020
Artikel, Bibliographie

Gan, Yanjie ; Kotakoski, J. ; Krasheninnikov, A. V. ; Nordlund, K. ; Banhart, F. (2008)
The diffusion of carbon atoms inside carbon nanotubes.
In: New Journal of Physics, 10 (2)
doi: 10.1088/1367-2630/10/2/023022
Artikel, Bibliographie

Erhart, Paul (2008)
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2007)
Structural modification of a multiply twinned nanoparticle by ion irradiation: A molecular dynamics study.
In: J. Applied Physics, 102 (12)
doi: 10.1063/1.2825045
Artikel, Bibliographie

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten (2007)
Association of oxygen vacancies with impurity metal ions in lead titanate.
In: Physical review / B, 76 (17)
doi: 10.1103/PhysRevB.76.174116
Artikel, Bibliographie

Mueller, Michael ; Albe, Karsten (2007)
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, 55 (19)
doi: 10.1016/j.actamat.2007.08.030
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2007)
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, 102 (8)
doi: 10.1063/1.2801011
Artikel, Bibliographie

Tolvanen, A. ; Kotakoski, J. ; Krasheninnikov, A. V. ; Nordlund, K. (2007)
Relative abundance of single and double vacancies in irradiated single-walled carbon nanotubes.
In: Appl. Phys. Lett., 91 (17)
doi: 10.1063/1.2800807
Artikel, Bibliographie

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007)
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
In: Phys. Rev. B, 76 (15)
doi: 10.1103/PhysRevB.76.155412
Artikel, Bibliographie

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007)
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
In: J. Phys.: Condens. Mater., 19 (32)
doi: 10.1088/0953-8984/19/32/326220
Artikel, Bibliographie

Mueller, Michael ; Albe, Karsten (2007)
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, 55 (9)
doi: 10.1016/j.actamat.2007.01.022
Artikel, Bibliographie

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten (2007)
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, 75 (15)
doi: 10.1103/PhysRevB.75.153205
Artikel, Bibliographie

Jarvi, T. T. ; Kuronen, A. ; Meinander, K. ; Nordlund, K. ; Albe, K. (2007)
Contact epitaxy by deposition of Cu, Ag, Au, Pt, and Ni nanoclusters on (100) surfaces: Size limits and mechanisms.
In: Phys. Rev. B, 75 (11)
doi: 10.1103/PhysRevB.75.115422
Artikel, Bibliographie

Müller, Michael (2007)
Atomistic Computer Simulations of FePt Nanoparticles.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Zhao, Shi-Jin ; Albe, Karsten ; Hahn, Horst (2006)
Grain size dependence of the bulk modulus of nanocrystalline nickel.
In: Scripta Materialia, 55 (5)
doi: 10.1179/026708304225010460
Artikel, Bibliographie

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten (2006)
Analytic bond-order potential for atomistic simulations of zinc oxide.
In: Journal of Physics: Condensed Matter, 18 (29)
doi: 10.1088/0953-8984/18/29/003
Artikel, Bibliographie

Genenko, Yuri A. ; Rauh, Hermann (2006)
Novel superconductor/magnet resonant configurations: exact analytic representations of the Meissner state and the critical state.
In: Journal of Physics: Conference Series, 43 (1)
doi: 10.1088/1742-6596/43/1/140
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2006)
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 73 (20)
doi: 10.1103/PhysRevB.73.205203
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2006)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11)
doi: 10.1103/PhysRevB.73.115207
Artikel, Bibliographie

Jin, Z. H. ; Gumbsch, P. ; Ma, E. ; Albe, K. ; Lu, K. ; Hahn, H. ; Gleiter, H. (2006)
The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals.
In: Scripta Materialia, 54 (6)
doi: 10.1016/j.scriptamat.2005.11.072
Artikel, Bibliographie

Juslin, N. ; Erhart, P. ; Traskelin, P. ; Nord, J. ; Henriksson, K. O. E. ; Nordlund, K. ; Salonen, E. ; Albe, K. (2005)
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
In: J. Appl. Phys., 98 (12)
doi: 10.1063/1.2149492
Artikel, Bibliographie

Krasnochtchekov, P. ; Albe, K. ; Ashkenazy, Y. ; Averback, R. S. (2005)
Molecular-dynamics study of the density scaling of inert gas condensation.
In: J. Chem. Phys., 123 (15)
doi: 10.1063/1.2074247
Artikel, Bibliographie

Erhart, P. ; Albe, K. (2005)
Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles.
In: Adv. Eng. Mat., 7 (10)
doi: 10.1002/adem.200500119
Artikel, Bibliographie

Muller, M. ; Albe, K. (2005)
Lattice Monte Carlo simulations of FePt nanoparticles: Influence of size, composition, and surface segregation on order-disorder phenomena.
In: Phys. Rev. B, 72 (9)
doi: 10.1103/PhysRevB.72.094203
Artikel, Bibliographie

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2005)
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8)
doi: 10.1103/PhysRevB.72.085213
Artikel, Bibliographie

Erhart, P. ; Bringa, E. M. ; Kumar, M. ; Albe, K. (2005)
Atomistic mechanism of shock-induced void collapse in nanoporous metals.
In: Phys. Rev. B, 72 (5)
doi: 10.1103/PhysRevB.72.052104
Artikel, Bibliographie

Neumann, Frederik ; Genenko, Yuri A. ; Schmechel, Roland ; Seggern, Heinz von (2005)
The role of diffusion on SCLC transport in double injection devices.
In: Synthetic metals, 150 (3)
Artikel, Bibliographie

Muller, M. ; Albe, K. ; Busse, C. ; Thoma, A. ; Michely, T. (2005)
Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments.
In: Phys. Rev. B, 71 (7)
Artikel, Bibliographie

Erhart, P. ; Albe, K. (2005)
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, 71 (3)
doi: 10.1103/PhysRevB.71.035211
Artikel, Bibliographie

Müller, Michael ; Albe, Karsten (2005)
Monte Carlo Simulations of thermodynamic properties of FePt nanoparticles.
Konferenzveröffentlichung, Bibliographie

Albe, Karsten ; Müller, Michael
Hrsg.: Voigt, Axel (2005)
Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Multiscale Modeling in Epitaxial Growth
Buchkapitel, Bibliographie

Erhart, P. ; Albe, K. (2004)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles.
In: Appl. Surf. Sci., 226 (1-3)
doi: 10.1016/j.apsusc.2003.11.003
Artikel, Bibliographie

Nordlund, K. ; Krasheninnikov, A. ; Juslin, N. ; Nord, J. ; Albe, K. (2004)
Structure and stability of non-molecular nitrogen at ambient pressure.
In: Europhys. Lett., 65 (3)
doi: 10.1209/epl/i2003-10087-1
Artikel, Bibliographie

Nordlund, K. ; Nord, J. ; Krasheninnikov, A. V. ; Albe, Karsten (2004)
Atomic-scale simulations of radiation effects in GaN and carbon nanotubes.
In: MRS proceedings, 792
Artikel, Bibliographie

Zhong, Y. ; Ashkenazy, Y. ; Albe, K. ; Averback, R. S. (2003)
Ion beam smoothening of metal surfaces.
In: J. Appl. Phys., 94 (7)
doi: 10.1063/1.1604933
Artikel, Bibliographie

Krasnochtchekov, P. ; Albe, K. ; Averback, R. S. (2003)
Simulations of the inert gas condensation processes.
In: Z. Metallkde., 94 (10)
Artikel, Bibliographie

Nord, J. ; Albe, K. ; Erhart, P. ; Nordlund, K. (2003)
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
In: J. Phys.: Condens. Matter., 15 (32)
doi: 10.1088/0953-8984/15/32/324
Artikel, Bibliographie

Busse, C. ; Polop, C. ; Muller, M. ; Albe, K. ; Linke, U. ; Michely, T. (2003)
Stacking-fault nucleation on {I}r(111).
In: Phys. Rev. Lett., 91 (5)
doi: 10.1103/PhysRevLett.91.056103
Artikel, Bibliographie

Nord, J. ; Nordlund, K. ; Keinonen, J. ; Albe, K. (2003)
Molecular dynamics study of defect formation in GaN cascades.
In: Nucl. Instr. Meth. B, 202
doi: 10.1016/S0168-583X(02)01839-6
Artikel, Bibliographie

Voegeli, W. ; Albe, K. ; Hahn, H. (2003)
Simulation of grain growth in nanocrystalline nickel induced by ion irradiation.
In: Nucl. Instr. Meth. B, 202
doi: 10.1016/S0168-583X(02)01862-1
Artikel, Bibliographie

Mayr, S. G. ; Ashkenazy, Y. ; Albe, K. ; Averback, R. S. (2003)
Mechanisms of radiation-induced viscous flow: Role of point defects.
In: Phys. Rev. Lett., 90 (5)
doi: 10.1103/PhysRevLett.90.055505
Artikel, Bibliographie

Albe, K. ; Weirich, T. E. (2003)
Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations.
In: Acta Crystal. A, Foundations of Crystallography, 59 (Part 1)
doi: 10.1107/S0108767302018275
Artikel, Bibliographie

Albe, Karsten ; Klein, Andreas (2002)
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
In: Phys. Rev. B, 66 (7)
doi: 10.1103/PhysRevB.66.073413
Artikel, Bibliographie