Atomistic modeling of nanoscale plasticity in high-entropy alloys. Issue 9 (12th March 2019)

• Record Type: Journal Article
• Authors: Aitken, Zachary H.; Sorkin, Viacheslav; Zhang, Yong-Wei
• Is Part Of: Journal of materials research. Volume 34:Issue 9(2019)
• Page Start: 1509
• Page End: 1532
• Publication Date: 2019-03-12
• Subjects: alloy, -- simulation, -- microstructure; Materials -- Research -- Periodicals; 620.1105
• DOI: 10.1557/jmr.2019.50
• Languages: English
• ISSNs: 0884-2914

Abstract

Abstract: 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.