Article

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
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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
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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
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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
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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
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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
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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
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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
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Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2023)
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 2016, 6 (1)
doi: 10.26083/tuprints-00018896
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Porz, Lukas ; Klomp, Arne Jan ; 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 (2023)
Dislocation-toughened ceramics.
In: Materials Horizons, 2021, 8 (5)
doi: 10.26083/tuprints-00023191
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; Seggern, Heinz von (2021)
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
In: Materials Science and Engineering: B, 2015, 192
doi: 10.26083/tuprints-00019785
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