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

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)

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)

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)

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)

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)

Yao, M.; Dey, P.; Seol, J. B.; Choi, P.-P.; Herbig, M.; Marceau, R. K. W.; Hickel, T.; Neugebauer, J.; Raabe, D.: Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel. Acta Materialia 106, pp. 229 - 238 (2016)

Körmann, F.; Ma, P.-W.; Dudarev, S. L.; Neugebauer, J.: Impact of magnetic fluctuations on lattice excitations in fcc nickel. Journal of Physics: Condensed Matter 28 (7), 076002 (2016)

Dutta, B.; Çaklr, A.; Giacobbe, C.; Al-Zubi, A.; Hickel, T.; Acet, M.; Neugebauer, J.: Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni–Mn–Ga. Physical Review Letters 116 (2), 025503 (2016)

Hüter, C.; Dang, S. O.; Zhang, X.; Glensk, A.; Spatschek, R. P.: Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe–Mn Alloys. Advances in Materials Science and Engineering 2016, 4287186 (2016)

Sawada, H.; Kawakami, K.; Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia 102, pp. 241 - 250 (2016)

Ma, D.; Grabowski, B.; Körmann, F.; Neugebauer, J.; Raabe, D.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 100, pp. 90 - 97 (2015)

Zhang, X.; Hickel, T.; Rogal, J.; Fähler, S.; Drautz, R.; Neugebauer, J.: Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, pp. 281 - 289 (2015)

Körmann, F.; Ma, D.; Belyea, D. D.; Lucas, M. S.; Miller, C. W.; Grabowski, B.; Sluiter, M. H. F.: “Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters 107 (14), 142404 (2015)

Pei, Z.; Friák, M.; Sandlöbes, S.; Nazarov, R.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 17 (9), 093009 (2015)

Huang, L.; Grabowski, B.; McEniry, E.; Trinkle, D. R.; Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), pp. 1907 - 1924 (2015)

Duff, A. I.; Davey, T.; Korbmacher, D.; Glensk, A.; Grabowski, B.; Neugebauer, J.; Finnis, M. W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)

Bévillon, É.; Colombier, J. P.; Dutta, B.; Stoian, R. I.: Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel. The Journal of Physical Chemistry C 119 (21), pp. 11438 - 11446 (2015)