Publications

Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 96 (22), 224202 (2017)

Singh, S.; Dutta, B.; D'Souza, S. W.; Zavareh, M. G.; Zavareh, M. G.; Devi, P.; Gibbs, A. S.; Hickel, T.; Chadov, S.; Felser, C. et al.; Pandey, D.: Robust Bain distortion in the premartensite phase of a platinum-substituted Ni₂MnGa magnetic shape memory alloy. Nature Communications 8 (1), 1006, pp. 1 - 10 (2017)

Dutta, B.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni–Mn-based Heusler alloys. Physica Status Solidi B, 1700455 , pp. 1 - 7 (2017)

Kerdsongpanya, S.; Hellman, O.; Sun, B.; Koh, Y. K.; Lu, J.; Van Nong, N.; Simak, S. I.; Alling, B.; Eklund, P.: Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)

Leineweber, A.; Hickel, T.; Azimi-Manavi, B.; Maisel, S.: Crystal structures of Fe₄C vs. Fe₄N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)

Yao, M.; Welsch, E. D.; Ponge, D.; Haghighat, S. M. H.; Sandlöbes, S.; Choi, P.-P.; Herbig, M.; Bleskov, I.; Hickel, T.; Lipinska-Chwalek, M. et al.; Shanthraj, P.; Scheu, C.; Zaefferer, S.; Gault, B.; Raabe, D.: Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia 140, pp. 258 - 273 (2017)

Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)

Zegkinoglou, I.; Zendegani, A.; Sinev, I.; Kunze, S.; Mistry, H.; Jeon, H. S.; Zhao, J.; Hu, M. Y.; Alp, E. E.; Piontek, S. et al.; Smialkowski, M.; Apfel, U.-P.; Körmann, F.; Neugebauer, J.; Hickel, T.; Roldan Cuenya, B.: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)

Gambino, D.; Sangiovanni, D. G.; Alling, B.; Abrikosov, I. A.: Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 96 (10), 104306 (2017)

Lochner, F.; Ahn, F.; Hickel, T.; Eremin, I.: Electronic properties, low-energy Hamiltonian, and superconducting instabilities in CaKFe₄As₄. Physical Review B 96 (9), 094521 (2017)

Sandlöbes, S.; Friák, M.; Korte-Kerzel, S.; Pei, Z.; Neugebauer, J.; Raabe, D.: A rare-earth free magnesium alloy with improved intrinsic ductility. Scientific Reports 7, 10458 (2017)

Li, Z.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Raabe, D.: Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia 136, pp. 262 - 270 (2017)

Raabe, D.; Dehm, G.; Neugebauer, J.; Rohwerder, M.: 100 years public–private partnership in metallurgical and materials science research. Materials Today 20 (7), pp. 335 - 337 (2017)

Maisel, S.; Ko, W.-S.; Zhang, J.; Grabowski, B.: Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials 1 (3), 033610 (2017)

Caron, L.; Dutta, B.; Devi, P.; Ghorbani-Zavareh, M.; Hickel, T.; Cabassi, R.; Bolzoni, F.; Fabbrici, S.; Albertini, F.; Felser, C. et al.; Singh, S.: Effect of Pt substitution on the magnetocrystalline anisotropy of Ni₂MnGa: A competition between chemistry and elasticity. Physical Review B 96 (5), 054105, pp. 1 - 6 (2017)

McEniry, E.; Hickel, T.; Neugebauer, J.: Hydrogen behaviour at twist {110} grain boundaries in alpha-Fe. Philosophical Transactions: Mathematical, Physical and Engineering Sciences 375 (2098), 20160402 (2017)

Schneeweiss, O.; Friák, M.; Dudová, M.; Holec, D.; Šob, M.; Kriegner, D.; Holý, V.; Beran, P.; George, E. P.; Neugebauer, J. et al.; Dlouhý, A.: Magnetic properties of the CrMnFeCoNi high-entropy alloy. Physical Review B 96 (1), 014437 (2017)

Ektarawong, A.; Simak, S. I.; Alling, B.: First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B 96 (2), 024202 (2017)

Timmerscheidt, T. A.; Dey, P.; Bogdanovski, D.; von Appen, J.; Hickel, T.; Neugebauer, J.; Dronskowski, R.: The role of kappa carbides as hydrogen traps in high-Mn steels. Metals 7 (7), 264 (2017)

Hüter, C.; Neugebauer, J.; Boussinot, G.; Svendsen, B.; Prahl, U.; Spatschek, R. P.: Modelling of grain boundary dynamics using amplitude equations. Continuum Mechanics and Thermodynamics 29 (4), pp. 895 - 911 (2017)