Frontiers in atomistic simulations of high entropy alloys

Alberto Ferrari*, Biswanath Dutta, Konstantin Gubaev, Yuji Ikeda, Prashanth Srinivasan, Blazej Grabowski, Fritz Körmann

*Corresponding author for this work

    Research output: Contribution to journalArticleScientificpeer-review

    32 Citations (Scopus)
    33 Downloads (Pure)


    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.

    Original languageEnglish
    Article number0025310
    Number of pages12
    JournalJournal of Applied Physics
    Issue number15
    Publication statusPublished - 2020

    Bibliographical note

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