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)

Leyson, G. P. M.; Curtin, W. A.: Thermally-activated flow in nominally binary Al–Mg alloys. Scripta Materialia 111, S. 85 - 88 (2016)

Eklund, P.; Kerdsongpanya, S.; Alling, B.: Transition-metal-nitride-based thin films as novel energy harvesting materials. Journal of Materials Chemistry C 4 (18), S. 3905 - 3914 (2016)

Heidelmann, M.; Feuerbacher, M.; Ma, D.; Grabowski, B.: Structural anomaly in the high-entropy alloy ZrNbTiTaHf. Intermetallics 68, S. 11 - 15 (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)

Ko, W.-S.; Shim, J.-H.; Jung, W.-S.; Lee, B.-J.: Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes. Journal of Membrane Science 497, S. 270 - 281 (2016)

Leyson, G.; Curtin, W. A.: Solute strengthening at high temperatures. Modelling and Simulation in Materials Science and Engineering 24 (6), 065005 (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, S. 241 - 250 (2016)

Střelcová, Z.; Kulhánek, P.; Friák, M.; Fabritius, H.-O.; Petrov, M.; Neugebauer, J.; Koča, J.: The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations. RSC Advances 6 (36), S. 30710 - 30721 (2016)

Thore, A.; Dahlqvist, M.; Alling, B.; Rosén, J. A.: Phase stability of the nanolaminates V₂Ga₂C and (Mo_1-xV_x)₂Ga₂C from first-principles calculations. Physical Chemistry Chemical Physics 18 (18), S. 12682 - 12688 (2016)

Zhang, S.; Cui, Y.; Griffiths, J. T.; Fu, W. Y.; Freysoldt, C.; Neugebauer, J.; Humphreys, C. J.; Oliver, R. A.: Difference in linear polarization of biaxially strained In_xGa_1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 92 (24), 245202 (2015)

Tholander, C.; Tasnádi, F.; Abrikosov, I. A.; Hultman, L.; Birch, J.; Alling, B.: Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles. Physical Review B 92 (17), 174119 (2015)

Race, C. P.; Hadian, R.; von Pezold, J.; Grabowski, B.; Neugebauer, J.: Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B 92 (17), 174115 (2015)

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, S. 90 - 97 (2015)

Greczynski, G.; Patscheider, J.; Lu, J.; Alling, B.; Ektarawong, A.; Jensen, J. M.; Petrov, I. G.; Greene, J. E.; Hultman, L.: Control of Ti_1−xSi_xN nanostructure via tunable metal-ion momentum transfer during HIPIMS/DCMS co-deposition. Surface and Coatings Technology 280, S. 174 - 184 (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, S. 281 - 289 (2015)

Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Development and application of a Ni–Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B 92 (13), 134107 (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)

Bhogireddy, V. S. P. K.; Hüter, C.; Neugebauer, J.; Shchyglo, O.; Steinbach, I.; Spatschek, R. P.: From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science 108 (B), 6403, S. 293 - 300 (2015)