Structural origin of plasticity in strained high-entropy alloy

TL;DR

This study uses atomistic simulations to reveal that plasticity in strained high-entropy alloys originates from localized topological fluctuations and is influenced by local compositional heterogeneity, dislocation interactions, and electronegativity variations.

Contribution

It uncovers the structural mechanisms behind plastic deformation in HEAs, highlighting the roles of soft spots, local elastic moduli, and electronegativity in plasticity.

Findings

Plastic deformation initiates at soft spots with slow vibrational motions.

Local electronegativity inversely correlates with plastic response.

Dislocation loops form, merge, and are hindered by electronegativity barriers.

Abstract

High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural aspects governing their mechanical behaviors, elucidating the underlying deformation mechanisms still remains a challenge. Using atomistic simulations, we probe the particle rearrangements in a yielding, model HEA system to understand the structural origin of its plasticity. We find the plastic deformation is initiated by irreversible topological fluctuations which tend to spatially localize in regions termed as soft spots which consist of particles actively participating in slow vibrational motions, an observation strikingly reminiscent of nonlinear glassy rheology. Due to the varying local elastic moduli resulting from the loss of compositional periodicity, these plastic responses exhibit significant spatial heterogeneity and are found to be inversely correlated with the distribution of local electronegativity. Further mechanical loading promotes the cooperativity among these local plastic events and triggers the formation of dislocation loops. As in strained crystalline solids, different dislocation loops can further merge together and propagate as the main carrier of large-scale plastic deformation. However, the energy barriers located at the spatial regions with higher local electronegativity severely hinders the motion of dislocations. By delineating the transient mechanical response in terms of atomic configuration, our computational findings shed new light on understanding the nature of plasticity of single-phase HEA.