2024

Bergmann, S. ; Albe, K. ; Flegel, E. ; Barragan-Yani, D. A. ; Wagner, B. (2024)
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
In: Modelling and Simulation in Materials Science and Engineering, 2017, 25 (6)
doi: 10.26083/tuprints-00020472
Article, Secondary publication, Publisher's Version

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
Ph.D. Thesis, Primary publication, Publisher's Version

Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; Zeier, Wolfgang G. (2024)
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li₆PS₅Br.
In: Advanced Energy Materials, 2021, 11 (5)
doi: 10.26083/tuprints-00017802
Article, Secondary publication, Publisher's Version

Genenko, Y. A. ; Rauh, H. (2024)
Novel superconductor/magnet resonant configurations: Exact analytic representations of the Meissner state and the critical state.
In: Journal of Physics: Conference Series, 2006, 43 (1)
doi: 10.26083/tuprints-00020692
Article, Secondary publication, Publisher's Version

Ghorbani, Elaheh (2024)
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: the limiting effect of band alignment.
In: Journal of Physics: Energy, 2020, 2 (2)
doi: 10.26083/tuprints-00020438
Article, Secondary publication, Publisher's Version

Hausbrand, R. ; Cherkashinin, G. ; Ehrenberg, H. ; Gröting, M. ; Albe, K. ; Hess, C. ; Jaegermann, W. (2024)
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
In: Materials Science and Engineering: B, 2015, 192
doi: 10.26083/tuprints-00026776
Article, Secondary publication, Publisher's Version

Keil, Tom ; Utt, Daniel ; Bruder, Enrico ; Stukowski, Alexander ; Albe, Karsten ; Durst, Karsten (2024)
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach.
In: Journal of Materials Research, 2021, 36 (12)
doi: 10.26083/tuprints-00023580
Article, Secondary publication, Publisher's Version

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
Ph.D. Thesis, Primary publication, Publisher's Version

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, 2024, 107 (10)
doi: 10.26083/tuprints-00028275
Article, Secondary publication, Publisher's Version

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, 2024, 26 (17)
doi: 10.26083/tuprints-00028276
Article, Secondary publication, Publisher's Version

Nandam, Sree Harsha ; Schwaiger, Ruth ; Kobler, Aaron ; Kübel, Christian ; Wang, Chaomin ; Ivanisenko, Yulia ; Hahn, Horst (2024)
Controlling shear band instability by nanoscale heterogeneities in metallic nanoglasses.
In: Journal of Materials Research, 2021, 36 (14)
doi: 10.26083/tuprints-00023579
Article, Secondary publication, Publisher's Version

Wu, Wen-Ping ; Şopu, Daniel ; Eckert, Jürgen (2024)
Molecular Dynamics Study of the Nanoindentation Behavior of Cu₆₄Zr₃₆/Cu Amorphous/Crystalline Nanolaminate Composites.
In: Materials, 2021, 14 (11)
doi: 10.26083/tuprints-00019644
Article, Secondary publication, Publisher's Version

Yampolskii, S. V. ; Genenko, Y. A. ; Rauh, H. ; Snezhko, A. V. (2024)
The Bean model of the critical state in a magnetically shielded superconductor filament.
In: Journal of Physics: Conference Series, 2006, 43 (1)
doi: 10.26083/tuprints-00020691
Article, Secondary publication, Publisher's Version

Zhang, Mao-Hua ; Ding, Hui ; Egert, Sonja ; Zhao, Changhao ; Villa, Lorenzo ; Fulanović, Lovro ; Groszewicz, Pedro B. ; Buntkowsky, Gerd ; Kleebe, Hans-Joachim ; Albe, Karsten ; Klein, Andreas ; Koruza, Jurij (2024)
Tailoring high-energy storage NaNbO₃-based materials from antiferroelectric to relaxor states.
In: Nature Communications, 2023, 14 (1)
doi: 10.26083/tuprints-00026514
Article, Secondary publication, Publisher's Version

Şopu, Daniel ; Yuan, Xudong ; Moitzi, Franco ; Stoica, Mihai ; Eckert, Jürgen (2024)
Structure-Property Relationships in Shape Memory Metallic Glass Composites.
In: Materials, 2019, 12 (9)
doi: 10.26083/tuprints-00016522
Article, Secondary publication, Publisher's Version

2023

Kumar, Sandeep ; Pramudya, Yohanes ; Müller, Kai ; Chandresh, Abhinav ; Dehm, Simone ; Heidrich, Shahriar ; Fediai, Artem ; Parmar, Devang ; Perera, Delwin ; Rommel, Manuel ; Heinke, Lars ; Wenzel, Wolfgang ; Wöll, Christof ; Krupke, Ralph (2023)
Sensing Molecules with Metal–Organic Framework Functionalized Graphene Transistors.
In: Advanced Materials, 2021, 33 (43)
doi: 10.26083/tuprints-00021004
Article, Secondary publication, Publisher's Version

Perera, Delwin (2023)
Computational study of electron transport in nanocrystalline graphene.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023305
Ph.D. Thesis, Primary publication, Publisher's Version

Sadowski, Marcel (2023)
Properties of Sulfide Solid Electrolytes Studied by Electronic Structure Calculations.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023752
Ph.D. Thesis, Primary publication, Publisher's Version

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, 2023, 13 (15)
doi: 10.26083/tuprints-00024316
Article, Secondary publication, Publisher's Version

Villa, Lorenzo (2023)
Impact of doping conditions on the Fermi level in lead-free antiferroelectrics.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00024481
Ph.D. Thesis, Primary publication, Publisher's Version

Zieglowski, Mareike ; Trosien, Simon ; Rohrer, Jochen ; Mehlhase, Sabrina ; Weber, Simone ; Bartels, Kerstin ; Siegert, Gregor ; Trellenkamp, Taina ; Albe, Karsten ; Biesalski, Markus (2023)
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
In: Frontiers in Chemistry, 2019, 7
doi: 10.26083/tuprints-00016266
Article, Secondary publication, Publisher's Version

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, 2023, 16 (12)
doi: 10.26083/tuprints-00024310
Article, Secondary publication, Publisher's Version

2022

Albe, Karsten ; Klein, Andreas (2022)
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂.
In: Physical Review B, 2002, 66 (7)
doi: 10.26083/tuprints-00021098
Article, Secondary publication, Publisher's Version

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, 2022, 8
doi: 10.26083/tuprints-00021424
Article, Secondary publication, Publisher's Version

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2022)
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 2006, 73 (20)
doi: 10.26083/tuprints-00021169
Article, Secondary publication, Publisher's Version

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 2005, 72 (8)
doi: 10.26083/tuprints-00021170
Article, Secondary publication, Publisher's Version

Erhart, Paul ; Klein, Andreas ; Egdell, Russell G. ; Albe, Karsten (2022)
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, 2007, 75 (15)
doi: 10.26083/tuprints-00021099
Article, Secondary publication, Publisher's Version

Klomp, Arne Jan (2022)
Atomistic Computer Simulations of Dislocations in Strontium Titanate Single Crystals.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00022467
Ph.D. Thesis, Primary publication, Publisher's Version

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2022)
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
In: Physical Review B, 2013, 88 (4)
doi: 10.26083/tuprints-00021171
Article, Secondary publication, Publisher's Version

Morozovska, Anna Nickolaevna ; Eliseev, Eugene A. ; Karpinsky, Dmitry V. ; Silibin, Maxim V. ; Vasudevan, Rama ; Kalinin, Sergei V. ; Genenko, Yuri A. (2022)
Mesoscopic theory of defect ordering–disordering transitions in thin oxide films.
In: Scientific Reports, 2022, 10
doi: 10.26083/tuprints-00021109
Article, Secondary publication, Publisher's Version

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2022)
Role of copper interstitials in CuInSe₂: First-principles calculations.
In: Physical Review B, 2011, 84 (12)
doi: 10.26083/tuprints-00021179
Article, Secondary publication, Publisher's Version

Utt, Daniel Thomas (2022)
Defects in high-entropy alloys studied by atomic scale computer simulations.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00020929
Ph.D. Thesis, Primary publication, Publisher's Version

Yuan, Xudong ; Şopu, Daniel ; Song, Kaikai ; Eckert, Jürgen (2022)
Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses.
In: Materials, 2022, 15 (5)
doi: 10.26083/tuprints-00021024
Article, Secondary publication, Publisher's Version

2021

Adjaoud, Omar ; Albe, Karsten (2021)
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses.
In: Frontiers in Materials, 2020, 7
doi: 10.26083/tuprints-00019291
Article, Secondary publication, Publisher's Version

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, 2021, 8
doi: 10.26083/tuprints-00019353
Article, Secondary publication, Publisher's Version

Kalcher, Constanze ; Adjaoud, Omar ; Albe, Karsten (2021)
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations.
In: Frontiers in Materials, 2020, 7
doi: 10.26083/tuprints-00018634
Article, Secondary publication, Publisher's Version

Koch, Leonie (2021)
First-principles study of the defect chemistry and conductivity in sodium bismuth titanate.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019898
Ph.D. Thesis, Primary publication, Publisher's Version

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Baixiang (2021)
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 2014, 115 (8)
doi: 10.26083/tuprints-00019917
Article, Secondary publication, Publisher's Version

Ágoston, Péter ; Körber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2021)
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, 2010, 108 (5)
doi: 10.26083/tuprints-00019925
Article, Secondary publication, Publisher's Version

2019

Kalcher, Constanze (2019)
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

Khachaturyan, Ruben (2019)
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

Mock, Markus (2019)
Diffusion of point defects in oxide-dispersion strengthened steels.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

Vorotiahin, Ivan (2019)
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication, Publisher's Version

2018

Barragan-Yani, Daniel Antonio (2018)
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

2017

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
Ph.D. Thesis, Primary publication

Javaid, Farhan (2017)
Indentation Size Effect: Analysis of Underlying Mechanisms in (001) oriented Strontium Titanate Single Crystal via Chemical Etching and EBSD.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

Lenchuk, Olena (2017)
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

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
Ph.D. Thesis, Primary publication

Zhang, Shan-Ting (2017)
Study of fluorine-doped tin oxide (FTO) thin films for photovoltaics applications.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

2016

Yavuz, Murat (2016)
Investigation of Local and Average Structure in Li-ion Battery Electrode Materials by X-ray Diffraction.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

2013

Gröting, Melanie (2013)
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

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
Ph.D. Thesis, Primary publication

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
Ph.D. Thesis, Primary publication

Schäfer, Jonathan (2013)
Atomistic simulations of plasticity in nanocrystalline alloys.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

2012

Ritter, Yvonne (2012)
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

2011

Agoston, Peter (2011)
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication

Sopu, Daniel (2011)
Molecular Dynamics Simulations of Metallic Nanoglasses.
Technische Universität Darmstadt
Ph.D. Thesis, Primary publication