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)

Liebscher, C.; Freysoldt, C.; Dennenwaldt, T.; Harzer, T. P.; Dehm, G.: Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 178, pp. 96 - 104 (2017)

Ready, A. J.; Haynes, P. D.; Grabowski, B.; Rugg, D.; Sutton, A. P.: The role of molybdenum in suppressing cold dwell fatigue in titanium alloys. Proceedings of the Royal Society of London Series A-Mathematical Physical and Engineering Sciences 473 (2203), 20170189 (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)

Kim, C.-E.; Yoo, S.-H.; Bahr, D. F.; Stampfl, C.; Soon, A.: Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. Inorganic Chemistry 56 (11), pp. 6545 - 6550 (2017)

Landälv, L.; Lu, J.; Spitz, S.; Leiste, H.; Ulrich, S.; Johansson-Jöesaar, M. P.; Ahlgren, M.; Göthelid, E.; Alling, B.; Hultman, L. et al.; Stüber, M.; Eklund, P.: Structural evolution in reactive RF magnetron sputtered (Cr,Zr)₂O₃ coatings during annealing. Acta Materialia 131, pp. 543 - 552 (2017)

Pei, Z.; Li, R.: The effect of yttrium on the generalized stacking fault energies in Mg. Computational Materials Science 133, pp. 1 - 5 (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)