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Atomistic modeling of nanoscale plasticity in high-entropy alloys

Published online by Cambridge University Press:  12 March 2019

Zachary H. Aitken ,
Viacheslav Sorkin  and
Yong-Wei Zhang
Zachary H. Aitken
Affiliation:
Institute of High Performance Computing, A*STAR, Singapore 138632, Singapore
Viacheslav Sorkin
Affiliation:
Institute of High Performance Computing, A*STAR, Singapore 138632, Singapore
Yong-Wei Zhang*
Affiliation:
Institute of High Performance Computing, A*STAR, Singapore 138632, Singapore
*
a)Address all correspondence to this author. e-mail: zhangyw@ihpc.a-star.edu.sg
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Abstract

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.

Keywords

alloysimulationmicrostructure
Type
REVIEW
Information
Journal of Materials Research , Volume 34 , Issue 9: Focus Issue: Plasticity and Fracture at the Nanoscales - Advances in in situ Experimentation Techniques Enabling Novel and Extreme Materials/Nanocomposite Design , 14 May 2019 , pp. 1509 - 1532
Copyright
Copyright © Materials Research Society 2019 

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This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

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