Publications
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (2020) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
E. J. McEniry, T. Hickel, J. Neugebauer, Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures Acta Materialia 150 53-58 (2018) abstract
V.I. Razumovskiy, S. V. Divinski, L. Romaner, Solute segregation in Cu: DFT vs. experiment Acta Materialia 147 122-132 (2018) abstract
J. Albina, A. Marusczyk, T. Hammerschmidt, et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations Journal of Materials Chemistry A 6 5687-5694 (2018) abstract
Z. Li, F. Körmann, B. Grabowski, et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Acta Materialia 136 262-270 (2017) abstract
L. Huber, B. Grabowski, M. Militzer, et al. Ab initio modelling of solute segregation energies to a general grain boundary Acta Materialia 132 138-148 (2017) abstract
J. Millán, S. Sandlöbes, A. Al-Zubi, et al. Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels Acta Materialia 76 94-105 (2014) abstract
X. Pang, N. Ahmed, R. Janisch, et al. The mechanical shear behavior of Al single crystals and grain boundaries Journal of Applied Physics 112 023503 (2012) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface Microelectronics Reliability 51 2330-5 (2011) abstract
J. von Pezold, L. Lymperakis, J. Neugebauer, Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides Acta Materialia 59 2969-2980 (2011) abstract
M. Friák, T. Hickel, F. Körmann, et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability Steel Research International 82 86-100 (2011) abstract
M. Palumbo, T. Abe, C. Kocer, et al. Ab initio and thermodynamic study of the Cr-Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 495-503 (2010) abstract
P. Elsternová, M. Friák, H. O. Fabritius, et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite Acta Biomaterialia 6 4506-4512 (2010) abstract
M. Baricco, M. Palumbo, E. Pinatel, et al. Thermodynamic database for hydrogen storage materials Advances in Science and Technology 72 213-218 (2010) abstract
J. C. Crivello, M. Palumbo, T. Abe, et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 487-494 (2010) abstract
M. Friák, J. Deges, R. Krein, et al. Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries Intermetallics 18 1310-1315 (2010) abstract
B. Hallstedt, D. Djurovic, J. von Appen, et al. Thermodynamic properties of cementite (Fe3C) CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 129-133 (2010) abstract
Y. Chen, T. Hammerschmidt, D. G. Pettifor, et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures Acta Materialia 57 2657-2664 (2009) abstract
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