Journal Article (16)

Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
Sözen, H. I.; Hickel, T.; Neugebauer, J.: Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad 68, 101731 (2020)
Journal Article
Ishibashi, S.; Ikeda, Y.; Körmann, F.; Grabowski, B.; Neugebauer, J.: Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials 4 (2), 023608 (2020)
Journal Article
Guo, W.; Su, J.; Lu, W.; Liebscher, C.; Kirchlechner, C.; Ikeda, Y.; Körmann, F.; Liu, X.; Xue, Y.; Dehm, G.: Dislocation-induced breakthrough of strength and ductility trade-off in a non-equiatomic high-entropy alloy. Acta Materialia 185, pp. 45 - 54 (2020)
Journal Article
Gake, T.; Kumagai, Y.; Freysoldt, C.; Oba, F.: Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 101, 020102(R) (2020)
Journal Article
Šlapáková, M.; Zendegani, A.; Liebscher, C.; Hickel, T.; Neugebauer, J.; Hammerschmidt, T.; Ormeci, A.; Grin, J.; Dehm, G.; Kumar, K. S. et al.; Stein, F.: Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2. Acta Materialia 183, pp. 362 - 376 (2020)
Journal Article
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)
Journal Article
Zhang, X.; Wang, H.; Hickel, T.; Rogal, J.; Li, Y.; Neugebauer, J.: Mechanism of collective interstitial ordering in Fe–C alloys. Nature Materials (2020)

Thesis - PhD (1)

Thesis - PhD
Surendralal, S.: Development of an ab initio computational potentiostat and its application to the study of Mg corrosion. Dissertation, Ruhr Universität Bochum, Bochum, Germany (2020)
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