Maisel, S.; Höfler, M.; Müller, S. G.: Configurationally exhaustive first-principles study of a quaternary superalloy with a vast configuration space. Physical Review B 94 (1), 014116 (2016)

Huang, L.; Grabowski, B.; Zhang, J.; Lai, M.; Tasan, C. C.; Sandlöbes, S.; Raabe, D.; Neugebauer, J.: From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys. Acta Materialia 113, pp. 311 - 319 (2016)

Bleskov, I.; Hickel, T.; Neugebauer, J.; Ruban, A. V.: Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron. Physical Review B 93 (21), 214115 (2016)

Olovsson, W.; Alling, B.; Magnuson, M.: Structure and Bonding in Amorphous Cr_1-xC_x Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations. The Journal of Physical Chemistry C 120 (23), pp. 12890 - 12899 (2016)

Kim, J.-K.; Ko, W.-S.; Sandlöbes, S.; Heidelmann, M.; Grabowski, B.; Raabe, D.: The role of metastable LPSO building block clusters in phase transformations of an Mg–Y–Zn alloy. Acta Materialia 112, pp. 171 - 183 (2016)

Kruse, J. E.; Lymperakis, L.; Eftychis, S.; Adikimenakis, A.; Doundoulakis, G.; Tsagaraki, K.; Androulidaki, M.; Olziersky, A.; Dimitrakis, P.; Ioannou-Sougleridis, V. et al.; Normand, P.; Koukoula, T.; Kehagias, T.; Komninou, P.; Konstantinidis, G.; Georgakilas, A.: Selective-area growth of GaN nanowires on SiO₂-masked Si (111) substrates by molecular beam epitaxy. Journal of Applied Physics 119 (22), 224305 (2016)

Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)

Hüter, C.; Friák, M.; Weikamp, M.; Neugebauer, J.; Goldenfeld, N. D.; Svendsen, B.; Spatschek, R. P.: Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene. Physical Review B 93 (21), 214105 (2016)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 118, pp. 259 - 268 (2016)

Kaplan, B.; Korbmacher, D.; Blomqvist, A.; Grabowski, B.: Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr₃C₂. Calphad 53, pp. 72 - 77 (2016)

Nematollahi, G. A.; Grabowski, B.; Raabe, D.; Neugebauer, J.: Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires. Acta Materialia 111, pp. 321 - 334 (2016)

Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)

Freysoldt, C.; Lange, B.; Neugebauer, J.; Yan, Q.; Lyons, J. L.; Janotti, A.; Van de Walle, C. G.: Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 93 (16), 165206 (2016)

Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Tasnádi, F.; Wang, F.; Alling, B.: Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B₆O, B₁₃C₂, and B₄C, and their mixing thermodynamics. The Journal of Chemical Physics 144 (13), 134503 (2016)

Brener, E. A.; Weikamp, M.; Spatschek, R. P.; Bar-Sinai, Y.; Bouchbinder, E.: Dynamic instabilities of frictional sliding at a bimaterial interface. Journal of the Mechanics and Physics of Solids 89, pp. 149 - 173 (2016)

Körmann, F.; Hickel, T.; Neugebauer, J.: Influence of magnetic excitations on the phase stability of metals and steels. Current Opinion in Solid State and Materials Science 20 (2), pp. 77 - 84 (2016)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation. Acta Materialia 107, pp. 144 - 151 (2016)

Löffler, A.; Zendegani, A.; Gröbner, J.; Hampl, M.; Schmid-Fetzer, R.; Engelhardt, H.; Rettenmayr, M. E.; Körmann, F.; Hickel, T.; Neugebauer, J.: Quaternary Al–Cu–Mg–Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations. Journal of Phase Equilibria 37 (2), pp. 119 - 126 (2016)

Raabe, D.; Roters, F.; Neugebauer, J.; Gutiérrez-Urrutia, I.; Hickel, T.; Bleck, W.; Schneider, J. M.; Wittig, J. E.; Mayer, J.: Ab initio-guided design of twinning-induced plasticity steels. MRS Bulletin 41 (4), pp. 320 - 325 (2016)

Sangiovanni, D. G.; Hellman, O.; Alling, B.; Abrikosov, I. A.: Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics. Physical Review B 93 (9), 094305 (2016)