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)

Rogal, L.; Bobrowski, P.; Körmann, F.; Divinski, S. V.; Stein, F.; Grabowski, B.: Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy. Scientific Reports 7, 2209 (2017)

Schwarze, C.; Gupta, A.; Hickel, T.; Kamachali, R. D.: Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B 95 (17), 174101 (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)

Li, X.; Bottler, F.; Spatschek, R. P.; Schmitt, A.; Heilmaier, M.; Stein, F.: Coarsening Kinetics of Lamellar Microstructures: Experiments and Simulations on a Fully-Lamellar Fe–Al in situ Composite. Acta Materialia 127, pp. 230 - 243 (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)

Freysoldt, C.: On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 133, pp. 71 - 81 (2017)

Ektarawong, A.; Simak, S. I.; Alling, B.: Thermodynamic stability and properties of boron subnitrides from first principles. Physical Review B 95 (6), 064206 (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)

Mockute, A.; Palisaitis, J.; Alling, B.; Berastegui, P.; Broitman, E.; Näslund, L. Å.; Nedfors, N.; Lu, J.; Jensen, J. M.; Hultman, L. et al.; Patscheider, J.; Jansson, U.; Persson, P. O. Å.; Rosén, J. A.: Age hardening in (Ti_{1 − x}Al_x)B_{2 + Δ} thin films. Scripta Materialia 127, pp. 122 - 126 (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)