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, pp. 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, pp. 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, pp. 293 - 300 (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)

Friák, M.; Tytko, D.; Holec, D.; Choi, P.-P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J.: Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases. New Journal of Physics 17 (9), 093004 (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)

Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of In_xGa_1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses. Acta Materialia 98, 12303, pp. 367 - 376 (2015)

Pei, Z.; Ma, D.; Friák, M.; Svendsen, B.; Raabe, D.; Neugebauer, J.: From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium. Physical Review B 92 (6), 064107 (2015)

Hamidi Siboni, N.; Raabe, D.; Varnik, F.: Aging in amorphous solids: A study of the first-passage time and persistence time distributions. EPL 111 (4), 48004 (2015)

Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Alling, B.: Configurational order-disorder induced metal-nonmetal transition in B₁₃C₂ studied with first-principles superatom-special quasirandom structure method. Physical Review B 92 (1), 014202 (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)

Lai, M.; Tasan, C. C.; Zhang, J.; Grabowski, B.; Huang, L.; Raabe, D.: Origin of shear induced β to ω transition in Ti–Nb-based alloys. Acta Materialia 92, pp. 55 - 63 (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)

Höglund, C.; Alling, B.; Jensen, J. M.; Hultman, L.; Birch, J.; Hall-Wilton, R. J.: Growth and oxidization stability of cubic Zr_1-xGd_xN solid solution thin films. Journal of Applied Physics 117 (19), 195301 (2015)

Bauer, K.-D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron. Acta Materialia 90, pp. 69 - 76 (2015)

Grabowski, B.; Wippermann, S. M.; Glensk, A.; Hickel, T.; Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 91 (20), 201103 (2015)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)