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)

Herbig, M.; Liebscher, C.; Scheu, C.; Hickel, T.: Leichte Hoch-Mangan-Stähle: Fortschritt durch atomistisches Verständnis. Stahl und Eisen 137 (6), p. 85 - 85 (2017)

Hickel, T.; Roters, F.; Raabe, D.; Neugebauer, J.: Quantenmechanisch geführtes Design von TWIP-Stählen. Stahl und Eisen 137, p. 58 - 58 (2017)

Kirchlechner, C.; Djaziri, S.; Li, Y.; Herbig, M.; Grabowski, B.; Nematollahi, G. A.; Goto, S.; Kirchheim, R.; Neugebauer, J.; Raabe, D. et al.; Dehm, G.: Konkurrenzlose Festigkeit durch extremes Umformen von Stahl. Stahl und Eisen 137 (8), p. 58 - 58 (2017)

Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Gault, B.; Raabe, D.: Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography. IEEE Journal of Photovoltaics 7 (1), 7762819, pp. 313 - 321 (2017)

Körmann, F.; Ikeda, Y.; Grabowski, B.; Sluiter, M. H. F.: Phonon broadening in High Entropy Alloys. npj Computational Materials 3, 36 (2017)

Man, H.; Guo, J.; Zhang, R.; Schönemann, R.; Yin, Z.; Fu, M.; Stone, M. B.; Huang, Q.; Song, Y.; Wang, W. et al.; Singh, D.; Lochner, F.; Hickel, T.; Eremin, I.; Harriger, L.; Lynn, J. W.; Broholm, C.; Balicas, L.; Si, Q.; Dai, P.: Spin excitations and the Fermi surface of superconducting FeS. npj Quantum Materials 2, 14, pp. 1 - 9 (2017)

Nazarov, R.; Majevadia, J. S.; Patel, M.; Wenman, M. R.; Balint, D. S.; Neugebauer, J.; Sutton, A. P.: First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. Physical Review B 94 (24), 241112 (2016)

Kerdsongpanya, S.; Sun, B.; Eriksson, F.; Jensen, J. A. D.; Lu, J.; Koh, Y. K.; Nong, N.; Balke, B.; Alling, B.; Eklund, P.: Experimental and theoretical investigation of Cr_1-xSc_xN solid solutions for thermoelectrics. Journal of Applied Physics 120 (21), 215103 (2016)

Zuniga-Perez, J.; Consonni, V.; Lymperakis, L.; Kong, X.; Trampert, A.; Fernandez-Garrido, S.; Brandt, O.; Renevier, H.; Keller, S.; Hestroffer, K. et al.; Wagner, M. R.; Reparaz, J. S.; Akyol, F.; Rajan, S.; Rennesson, S.; Palacios, T.; Feuillet, G.: Polarity in GaN and ZnO: Theory, measurement, growth, and devices. Applied Physics Reviews 3 (4), 041303 (2016)

Dutta, B.; Opahle, I.; Hickel, T.: Interface effects on the magnetic properties of layered Ni₂MnGa/Ni₂MnSn alloys: A first-principles investigation. Functional Materials Letters 9 (6), 1642010 (2016)

Shulumba, N.; Hellman, O.; Raza, Z.; Alling, B.; Barrirero, J.; Mücklich, F. T.; Abrikosov, I. A.; Odén, M.: Lattice vibrations change the solid solubility of an alloy at high temperatures. Physical Review Letters 117 (20), 205502 (2016)

Spatschek, R. P.; Gobbi, G.; Hüter, C.; Chakrabarty, A.; Aydin, U.; Brinckmann, S.; Neugebauer, J.: Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces. Physical Review B 94 (13), 134106 (2016)