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

Sheng Yin, Yunxing Zuo, Anas Abu-Odeh, Hui Zheng, Xiang-Guo Li, Jun Ding, Shyue Ping Ong (), Mark Asta () and Robert O. Ritchie ()
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Sheng Yin: Lawrence Berkeley National Laboratory
Yunxing Zuo: University of California San Diego
Anas Abu-Odeh: University of California
Hui Zheng: University of California San Diego
Xiang-Guo Li: University of California San Diego
Jun Ding: Xi’an Jiaotong University
Shyue Ping Ong: University of California San Diego
Mark Asta: Lawrence Berkeley National Laboratory
Robert O. Ritchie: Lawrence Berkeley National Laboratory

Nature Communications, 2021, vol. 12, issue 1, 1-14

Abstract: 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.

Date: 2021
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DOI: 10.1038/s41467-021-25134-0

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