Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Yin, Sheng; Zuo, Yunxing; Abu-Odeh, Anas; Zheng, Hui; Li, Xiang-Guo; Ding, Jun; Ong, Shyue Ping; Asta, Mark; Ritchie, Robert O.

doi:10.1038/s41467-021-25134-0

Title: Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Journal Article · 10 August 2021 · Nature Communications

DOI: https://doi.org/10.1038/s41467-021-25134-0 · OSTI ID:1812819

Yin, Sheng; Zuo, Yunxing; Abu-Odeh, Anas;

; Li, Xiang-Guo;

;

Abstract Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1812819

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 12; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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