Artikel

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

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
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
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

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

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

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

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

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

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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

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

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

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

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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

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

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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
Artikel, Bibliographie

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

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

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

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

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 ; 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

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

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

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

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

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

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

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

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

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 ; 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

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

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

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

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

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

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

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

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

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

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

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

Albe, K. ; Nordlund, K. ; Nord, J. ; Kuronen, A. (2002)
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
In: Phys. Rev. B, 66 (3)
doi: 10.1103/PhysRevB.66.035205
Artikel, Bibliographie

Albe, K. ; Nordlund, K. ; Averback, R. S. (2002)
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
In: Phys. Rev. B, 65 (19)
doi: 10.1103/PhysRevB.65.195124
Artikel, Bibliographie

Ashkenazy, Y. ; Averback, R. S. ; Albe, K. (2001)
Nanocluster rotation on {P}t surfaces: twist boundaries.
In: Phys. Rev. B, 64 (20)
doi: 10.1103/PhysRevB.64.205409
Artikel, Bibliographie

Jager, H. U. ; Albe, K. (2000)
Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films.
In: J. Appl. Phys., 88 (2)
Artikel, Bibliographie

Hu, X. Y. ; Albe, K. ; Averback, R. S. (2000)
Molecular-dynamics simulations of energetic {C}-60 impacts on (2x1)-(100) silicon.
In: J. Appl. Phys., 88 (1)
doi: 10.1063/1.373622
Artikel, Bibliographie

Hu, X. ; Albe, Karsten ; Averback, R. S. (2000)
Molecular dynamics simulations of energetic C60 impacts on (2x1)-(100) silicon.
In: Journal of applied physics, 88
Artikel, Bibliographie

Albe, K. ; Moller, W. (1998)
Modelling of boron nitride: Atomic scale simulations on thin film growth.
In: Comp. Mat. Sci., 10 (1-4)
doi: 10.1016/S0927-0256(97)00172-9
Artikel, Bibliographie

Albe, K. (1997)
Theoretical study of boron nitride modifications at hydrostatic pressures.
In: Physical Review B, 55 (10)
doi: 10.1103/PhysRevB.55.6203
Artikel, Bibliographie

Albe, K. ; Möller, W. ; Heinig, K.-H. (1997)
Computer simulation and boron nitride.
In: Radiation effects and defects in solids, 141 (1-4)
Artikel, Bibliographie

Buchkapitel

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

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

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

Konferenzveröffentlichung

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

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

Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. (2000)
Classical interatomic potential for Nb-alumina interfaces.
2000 MRS Fall Meeting.
Konferenzveröffentlichung, Bibliographie

Habilitation

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

Dissertation

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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