Hadian, R.; Grabowski, B.; Race, C. P.; Neugebauer, J.: Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries. Physical Review B 94 (16), 165413 (2016)

Djaziri, S.; Li, Y.; Nematollahi, G. A.; Grabowski, B.; Goto, S.; Kirchlechner, C.; Kostka, A.; Doyle, S.; Neugebauer, J.; Raabe, D. et al.; Dehm, G.: Deformation-Induced Martensite: A New Paradigm for Exceptional Steels. Advanced Materials 28 (35), pp. 7753 - 7757 (2016)

Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Interplay between interstitial displacement and displacive lattice transformations. Physical Review B 94 (10), 104109 (2016)

Fabritius, H.-O.; Ziegler, A. S.; Friák, M.; Nikolov, S. D.; Huber, J.; Seidl, B.; Lu, J.; Janus, A. M.; Petrov, M.; Zhu, L.-F. et al.; Hemzalová, P.; Hemzalová, P.; Hild, S.; Raabe, D.; Neugebauer, J.: Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study. Bioinspiration & Biomimetics 11 (5), 055006 (2016)

Oh, H. S.; Ma, D.; Leyson, G.; Grabowski, B.; Park, E. S.; Körmann, F.; Raabe, D.: Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment. Entropy 18 (9), p. 321 - 321 (2016)

Mozafari, E.; Shulumba, N.; Steneteg, P.; Alling, B.; Abrikosov, I. A.: Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations. Physical Review B 94 (5), 054111 (2016)

Ektarawong, A.; Simak, S. I.; Alling, B.: Carbon-rich icosahedral boron carbides beyond B4 C and their thermodynamic stabilities at high temperature and pressure from first principles. Physical Review B 94 (5), 054104 (2016)

Aksyonov, D. A.; Hickel, T.; Neugebauer, J.; Lipnitskii, A. G.: The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. Journal of Physics: Condensed Matter 28 (38), 385001 (2016)

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)