Publications of Jörg Neugebauer

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)

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)

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)

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)

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)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia 132, pp. 138 - 148 (2017)

Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Origin of Structural Modulations in Ultrathin Fe Films on Cu(001). Physical Review Letters 118 (23), 236101 (2017)

Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.: Adsorption and desorption of hydrogen at nonpolar GaN(1(1)over-bar00) surfaces: Kinetics and impact on surface vibrational and electronic properties. Physical Review B 95 (19), 195314 (2017)

Zhang, X.; Grabowski, B.; Körmann, F.; Freysoldt, C.; Neugebauer, J.: Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 95 (16), 165126 (2017)

Holec, D.; Zhou, L.; Riedl, H.; Koller, C. M.; Mayrhofer, P. H.; Friák, M.; Šob, M.; Körmann, F.; Neugebauer, J.; Mušić, D. et al.; Hartmann, M. A.; Fischer, F. D.: Atomistic Modeling-Based Design of Novel Materials. Advanced Engineering Materials 19 (4), 1600688 (2017)

Dey, P.; Nazarov, R.; Dutta, B.; Yao, M.; Herbig, M.; Friák, M.; Hickel, T.; Raabe, D.; Neugebauer, J.: Ab initio explanation of disorder and off-stoichiometry in Fe–Mn–Al–C κ carbides. Physical Review B 95, 104108 (2017)

Gupta, A.; Kavakbasi, B. T.; Dutta, B.; Grabowski, B.; Peterlechner, M.; Hickel, T.; Divinski, S. V.; Wilde, G.; Neugebauer, J.: Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al₃Sc. Physical Review B 95, 094307 (2017)

Pei, Z.; Zhang, X.; Hickel, T.; Friák, M.; Sandlöbes, S.; Dutta, B.; Neugebauer, J.: Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. npj Computational Materials 3, 6, pp. 1 - 7 (2017)

Kwiatkowski da Silva, A.; Leyson, G.; Kuzmina, M.; Ponge, D.; Herbig, M.; Sandlöbes, S.; Gault, B.; Neugebauer, J.; Raabe, D.: Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling. Acta Materialia 124, pp. 305 - 315 (2017)

Ko, W.-S.; Maisel, S.; Grabowski, B.; Jeon, J. B.; Neugebauer, J.: Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia 123, pp. 90 - 101 (2017)

Divinski, S. V.; Kulitcki, V.; Kavakbasi, B. T.; Gupta, A.; Buranova, Y.; Hickel, T.; Neugebauer, J.; Wilde, G.: Grain boundary diffusion in severely deformed Al-based alloy. Condensed Matter: Materials Science, 06694 (2017)