2024

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

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

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

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

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

2023

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

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

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

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

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

2022

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

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

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

2021

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

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

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

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

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

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

2020

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

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

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

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

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

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

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 ionicconductors.
In: Journal of Materials Chemistry A, 2020 (8)
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

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

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

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

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

2019

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

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

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

2018

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

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

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

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

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

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

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

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

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

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

2017

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

Pforr, Florian ; Meyer, Kai-Christian ; Albe, Karsten ; Donner, Wolfgang (2017)
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na1/2Bi1/2TiO3-0.036BaTiO3.
In: Physical Review B, 91 (184107)
doi: 10.1103/PhysRevB.96.184107
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

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

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

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

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

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

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

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

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

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

2016

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

Ma, Yang-Bin ; Novak, Nikola ; Albe, Karsten ; Xu, Bai-Xiang (2016)
Optimized electrocaloric effect by field reversal: Analytical model.
In: Applied Physics Letters, 109 (202906)
doi: 10.1063/1.4968006
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

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

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

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

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

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

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

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

2015

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

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

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

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

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

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

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

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

2014

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

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

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

2013

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

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

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

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

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

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

2012

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

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

2011

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 ; 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

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

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

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

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

2010

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

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

2009

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

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

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

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

2008

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

Erhart, Paul ; Albe, Karsten (2008)
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
In: Journal of Applied Physics, 104 (4)
doi: 10.1063/1.2956327
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

2007

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

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

Albe, Karsten ; Erhart, P. ; Müller, M. (2007)
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
In: ntegral Materials Modeling: Towards Physics-Based Through-Process Models, (16)
doi: 10.1002/9783527610983.ch16
Artikel, Bibliographie

2006

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

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)
Diffusion of zinc vacancies and interstitials in zinc oxide.
In: Applied Physics Letters, 88 (20)
doi: 10.1063/1.2206559
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

2005

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

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

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

2004

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

2002

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

2000

Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. (2000)
Classical interatomic potential for Nb-alumina interfaces.
In: MRS Online Proceedings Library, 654
doi: 10.1557/PROC-654-AA4.3.1
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