Publications

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

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)

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)

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)

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)

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)

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)

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)

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)

Zhang, X.; Wang, H.; Hickel, T.; Rogal, J.; Li, Y.; Neugebauer, J.: Mechanism of collective interstitial ordering in Fe–C alloys. Nature Materials (2020)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Neuhaus, J.; Hradil, K.; Petry, W.; Leitner, M.: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 123 (23), 235501 (2019)

Ikeda, Y.; Tanaka, I.; Neugebauer, J.; Körmann, F.: Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 3 (11), 113603 (2019)

Korbmacher, D.; Glensk, A.; Duff, A. I.; Finnis, M. W.; Grabowski, B.; Neugebauer, J.: Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 100 (10), 104110 (2019)

Sözen, H. I.; Semih, E.; Maccari, F.; Skokov, K.; Gutfleisch, O.; Körmann, F.; Neugebauer, J.; Hickel, T.: Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 3, 084407 (2019)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)