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)

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

Sarakinos, K.; Greczynski, G.; Elofsson, V.; Magnfält, D.; Högberg, H.; Alling, B.: Theoretical and experimental study of metastable solid solutions and phase stability within the immiscible Ag–Mo binary system. Journal of Applied Physics 119 (9), 095303 (2016)

Thore, A.; Dahlqvist, M.; Alling, B.; Rosén, J. A.: Magnetic exchange interactions and critical temperature of the nanolaminate Mn₂GaC from first-principles supercell methods. Physical Review B 93 (5), 054432 (2016)

Tholander, C.; Birch, J.; Tasnádi, F.; Hultman, L.; Palisaitis, J.; Persson, P. O. Å.; Jensen, J. A. D.; Sandström, P. A.; Alling, B.; Žukauskaitė, A.: Ab initio calculations and experimental study of piezoelectric Y_xIn_1-xN thin films deposited using reactive magnetron sputter epitaxy. Acta Materialia 105, pp. 199 - 206 (2016)

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

Koyama, M.; Tasan, C. C.; Nagashima, T.; Akiyama, E.; Raabe, D.; Tsuzaki, K.: Hydrogen-assisted damage in austenite/martensite dual-phase steel. Philosophical Magazine Letters 96 (1), pp. 9 - 18 (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), pp. 3905 - 3914 (2016)

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

Morsdorf, L.; Pradeep, K. G.; Herzer, G.; Kovács, A.; Dunin-Borkowski, R. E.; Povstugar, I.; Konygin, G.; Choi, P.-P.: Phase selection and nanocrystallization in Cu-free soft magnetic FeSiNbB amorphous alloy upon rapid annealing. Journal of Applied Physics 119, 124903 (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)

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), pp. 12682 - 12688 (2016)

Zhang, J.; Morsdorf, L.; Tasan, C. C.: Multi-probe microstructure tracking during heat treatment without an in-situ setup: Case studies on martensitic steel, dual phase steel and β-Ti alloy. Materials Characterization 111, pp. 137 - 146 (2016)

Grabowski, B.; Tasan, C. C.: Self-Healing Metals. In: Self-healing Materials, Vol. 273 of the series Advances in Polymer Science, pp. 387 - 407 (Eds. Hager, D. M.; van der Zwaag, S.; Schubert, S. U.). Springer International Publishing, Switzerland (2016)

Körmann, F.; Alling, B.; Grabowski, B.; Dutta, B.; Hickel, T.; Neugebauer, J.: Parameter-free Computational Design of Magnetic Materials – Recent Advances in Ab Initio Techniques of Coupled Lattice and Spin Fluctuations. MRS Fall Meeting 2016, Boston, MA, USA (2016)

Hadian, R.: Grain boundary dynamics. Seminar at Imperial College London, Thomas-Young Center, London, UK (2016)

Diehl, M.; Yan, D.; An, D.; Tasan, C. C.; Tjahjanto, D. D.; Roters, F.; Raabe, D.: From micromechanics to component scale behavior. DGM AK Mikrostrukturmechanik, Aachen, Germany (2016)