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Journal Article

Frontiers in atomistic simulations of high entropy alloys


Körmann,  Fritz
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Ferrari, A., Dutta, B., Gubaev, K., Ikeda, Y., Srinivasan, P., Grabowski, B., et al. (2020). Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics, 128(15): 0025310. doi:10.1063/5.0025310.

Cite as: http://hdl.handle.net/21.11116/0000-0007-634D-4
The field of atomistic simulations of multicomponent materials and high entropy alloys is progressing rapidly, with challenging problems stimulating new creative solutions. In this Perspective, we present three topics that emerged very recently and that we anticipate will determine the future direction of research of high entropy alloys: the usage of machine-learning potentials for very accurate thermodynamics, the exploration of short-range order and its impact on macroscopic properties, and the more extensive exploitation of interstitial alloying and high entropy alloy surfaces for new technological applications. For each of these topics, we briefly summarize the key achievements, point out the aspects that still need to be addressed, and discuss possible future improvements and promising directions. © 2020 Author(s).