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

S Yin and YX Zuo and A Abu-Odeh and H Zheng and XG Li and J Ding and SP Ong and M Asta and RO Ritchie, NATURE COMMUNICATIONS, 12, 4873 (2021).

DOI: 10.1038/s41467-021-25134-0

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. Refractory high entropy alloys hold big promise for elevated-temperature applications. Here the authors investigate the influence of short-range order on the mobility of dislocations in high-entropy alloys by large-scale molecular dynamics simulation based on a machine-learning interatomic potential.

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