Publications

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)

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)

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)

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

Rogal, L.; Ikeda, Y.; Lai, M.; Körmann, F.; Kalinowska, A.; Grabowski, B.: Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc–Ti–Zr–Hf–Re system. Materials and Design 192, 108716 (2020)

Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Stability of charged sulfur vacancies in 2D and bulk MoS₂ from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4 (6), 064004 (2020)

Mendive-Tapia, E.; Paudyal, D.; Petit, L.; Staunton, J. B.: First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change. Physical Review B 101 (17), 174437 (2020)

Zhu, L.-F.; Körmann, F.; Körmann, F.; Ruban, A. V.; Neugebauer, J.; Grabowski, B.: Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 101 (14), 144108 (2020)

Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)

Mendive-Tapia, E.; Staunton, J. B.: Caloric effects around phase transitions in magnetic materials described by ab initio theory: The electronic glue and fluctuating local moments. Journal of Applied Physics 127 (11), 113903 (2020)

Kies, F.; Ikeda, Y.; Ewald, S.; Schleifenbaum, J. H.; Hallstedt, B.; Körmann, F.; Haase, C.: Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments. Scripta Materialia 178, pp. 366 - 371 (2020)

Zhao, H.; Huber, L.; Lu, W.; Peter, N. J.; An, D.; De Geuser, F.; Dehm, G.; Ponge, D.; Neugebauer, J.; Gault, B. et al.; Raabe, D.: Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 124, 106102 (2020)

Wu, X.; Li, Z.; Rao, Z.; Ikeda, Y.; Dutta, B.; Körmann, F.; Neugebauer, J.; Raabe, D.: Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials 4 (3), 033601 (2020)

Dutta, B.; Körmann, F.; Ghosh, S.; Sanyal, B.; Neugebauer, J.; Hickel, T.: Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 101 (9), 094201 (2020)

Kürnsteiner, P.; Bajaj, P.; Gupta, A.; Wilms, M. B.; Weisheit, A.; Li, X.; Leinenbach, C.; Gault, B.; Jägle, E. A.; Raabe, D.: Control of thermally stable core-shell nano-precipitates in additively manufactured Al–Sc–Zr alloys. Additive Manufacturing 32, 100910 (2020)