Atomistic modeling of nanoscale plasticity in high-entropy alloys

ZH Aitken and V Sorkin and YW Zhang, JOURNAL OF MATERIALS RESEARCH, 34, 1509-1532 (2019).

DOI: 10.1557/jmr.2019.50

Lattice structures, defect structures, and deformation mechanisms of high-entropy alloys (HEAs) have been studied using atomistic simulations to explain their remarkable mechanical properties. These atomistic simulation techniques, such as first-principles calculations and molecular dynamics allow atomistic-level resolution of structure, defect configuration, and energetics. Following the structure-property paradigm, such understandings can be useful for guiding the design of high-performance HEAs. Although there have been a number of atomistic studies on HEAs, there is no comprehensive review on the state-of-the- art techniques and results of atomistic simulations of HEAs. This article is intended to fill the gap, providing an overview of the state- of-the-art atomistic simulations on HEAs. In particular, we discuss how atomistic simulations can elucidate the nanoscale mechanisms of plasticity underlying the outstanding properties of HEAs, and further present a list of interesting problems for forthcoming atomistic simulations of HEAs.

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