Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)

Schneider, A.; Fu, C.-C.; Waseda, O.; Barreteau, C.; Hickel, T.: Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe–Mn alloys. Physical Review B 103 (2), 024421 (2021)

Mendive-Tapia, E.; dos Santos Dias, M.; Grytsiuk, S.; Staunton, J. B.; Blügel, S.; Lounis, S.: Short period magnetization texture of B20–MnGe explained by thermally fluctuating local moments. Physical Review B 103 (2), 024410 (2021)

Ferrari, A.; Körmann, F.: Design of compositionally complex catalysts: Role of surface segregation. Journal of Materials Research and Technology 14, S. 1830 - 1836 (2021)

Hegde, O.; Kulitckii, V.; Schneider, A.; Soisson, F.; Hickel, T.; Neugebauer, J.; Wilde, G.; Divinski, S. V.; Fu, C.-C.: Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B 104 (18), 184107 (2021)

Korte-Kerzel, S.; Hickel, T.; Huber, L.; Raabe, D.; Sandlöbes, S.; Todorova, M.; Neugebauer, J.: Defect phases–thermodynamics and impact on material properties. International Materials Reviews 66 (2021)

Lochner, F.; Eremin, I. M.; Hickel, T.; Neugebauer, J.: Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B 103 (5), 054506 (2021)

Tung, P.-Y.; McEniry, E.; Herbig, M.: The role of electric current in the formation of white-etching-cracks. Philosophical Magazine 101 (1), S. 59 - 76 (2021)

Ferrari, A.; Körmann, F.: Surface segregation in Cr–Mn–Fe–Co–Ni high entropy alloys. Applied Surface Science 533, 147471 (2020)

Kamachali, R. D.; Kwiatkowski da Silva, A.; McEniry, E.; Ponge, D.; Gault, B.; Neugebauer, J.; Raabe, D.: Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries. npj Computational Materials 6, 191 (2020)

Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS₂. Physical Review Materials 4 (11), 114002 (2020)

Kostiuchenko, T.; Ruban, A. V.; Neugebauer, J.; Shapeev, A.; Körmann, F.: Short-range order in face-centered cubic VCoNi alloys. Physical Review Materials 4, 113802 (2020)

Hegde, O.; Grabowski, M.; Zhang, X.; Waseda, O.; Hickel, T.; Freysoldt, C.; Neugebauer, J.: Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 102 (14), 144101 (2020)

Ko, W.-S.; Stukowski, A.; Hadian, R.; Nematollahi, G. A.; Jeon, J. B.; Choi, W. S.; Dehm, G.; Neugebauer, J.; Kirchlechner, C.; Grabowski, B.: Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 197, S. 54 - 68 (2020)

Swinburne, T. D.; Janssen, J.; Todorova, M.; Simpson, G.; Plechac, P.; Luskin, M.; Neugebauer, J.: Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 102 (10), 100101(R) (2020)

Zhang, J.; Cann, J. L.; Maisel, S.; Qu, K.; Plancher, E.; Springer, H.; Povoden-Karadeniz, E.; Gao, P.; Ren, Y.; Grabowski, B. et al.; Tasan, C. C.: Design of a V–Ti–Ni alloy with superelastic nano-precipitates. Acta Materialia 196, S. 710 - 722 (2020)

Alam, M.; Lymperakis, L.; Neugebauer, J.: Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 4 (8), 083604 (2020)

Esakkiraja, N.; Gupta, A.; Jayaram, V.; Hickel, T.; Divinski, S. V.; Paul, A.: Diffusion, defects and understanding the growth of a multicomponent interdiffusion zone between Pt-modified B2 NiAl bond coat and single crystal superalloy. Acta Materialia 195, S. 35 - 49 (2020)

Schulz, T.; Lymperakis, L.; Anikeeva, M.; Siekacz, M.; Wolny, P.; Markurt, T.; Albrecht, M. R.: Influence of strain on the indium incorporation in (0001) GaN. Physical Review Materials 4 (7), 073404 (2020)

Freysoldt, C.; Mishra, A.; Ashton, M. W.; Neugebauer, J.: Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 102 (4), 045403 (2020)