Waske, A.; Dutta, B.; Teichert, N.; Weise, B.; Shayanfar, N.; Becker, A.; Hütten, A.; Hickel, T.: Coupling Phenomena in Magnetocaloric Materials. Energy Technology 6 (8), pp. 1429 - 1447 (2018)

Gupta, A.; Kulitcki, V.; Kavakbasi, B. T.; Buranova, Y.; Neugebauer, J.; Wilde, G.; Hickel, T.; Divinski, S. V.: Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 2 (7), 073801 (2018)

Liebscher, C.; Stoffers, A.; Alam, M.; Lymperakis, L.; Cojocaru-Mirédin, O.; Gault, B.; Neugebauer, J.; Dehm, G.; Scheu, C.; Raabe, D.: Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries. Physical Review Letters 121 (015702), 015702, pp. 1 - 5 (2018)

Pei, Z.; Stocks, G. M.: Origin of the sensitivity in modeling the glide behaviour of dislocations. International Journal of Plasticity 106, pp. 48 - 56 (2018)

Gong, Y.; Grabowski, B.; Glensk, A.; Körmann, F.; Neugebauer, J.; Reed, R. C.: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 97 (21), 214106 (2018)

Ektarawong, A.; Alling, B.: Stability of SnSe_1-xS_x solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)

Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 120 (24), 246801 (2018)

Devi, P.; Singh, S.; Dutta, B.; Manna, K.; D'Souza, S. W.; Ikeda, Y.; Suard, E. Y.; Petr̂ïĉek, V.; Simon, P.; Werner, P. E. et al.; Chadhov, S.; Parkin, S. S. P.; Felser, C.; Pandey, D.: Adaptive modulation in the Ni₂Mn_1.4In_0.6 magnetic shape-memory Heusler alloy. Physical Review B 97 (22), 224102 (2018)

Hüter, C.; Shanthraj, P.; McEniry, E.; Spatschek, R. P.; Hickel, T.; Tehranchi, A.; Guo, X.; Roters, F.: Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 8 (6), 430, pp. 1 - 16 (2018)

Lymperakis, L.: Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances 8 (6), 065301 (2018)

Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)

Ektarawong, A.; Simak, S. I.; Alling, B.: Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)

Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)

Hickel, T.; Neugebauer, J.; McEniry, E.: Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 150, pp. 53 - 58 (2018)

Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.: Migration mechanisms of a faceted grain boundary. Physical Review Materials 2 (4), 043601 (2018)

Korbmacher, D.; von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. P.: Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 8 (4), 280 (2018)

Barbero, N.; Holenstein, S.; Shang, T.; Shermadini, Z. G.; Lochner, F.; Eremin, I. M.; Wang, C.; Cao, G.; Khasanov, R.; Ott, H. R. et al.; Mesot, J.; Shiroka, T.: Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97 (14), 140506 (2018)

Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles. Physical Review Materials 2 (3), 030601 (2018)

Gharavi, M.; Armiento, R.; Alling, B.; Eklund, P.: Theoretical study of phase stability, crystal and electronic structure of MeMgN₂ (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 53 (6), pp. 4294 - 4305 (2018)

Ikeda, Y.; Körmann, F.; Dutta, B.; Carreras, A.; Seko, A.; Neugebauer, J.; Tanaka, I.: Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 4 (1), 7 (2018)