Dislocation glide in Al0.3CoCrFeNi: Insights from molecular dynamics and statistical analysis

Anshu Raj; Jamieson Brechtl; Subah Mubassira; Peter K. Liaw; Shuozhi Xu

doi:10.1016/j.matlet.2025.139038

Dislocation glide in Al_0.3CoCrFeNi: Insights from molecular dynamics and statistical analysis

Anshu Raj, Jamieson Brechtl, Subah Mubassira, Peter K. Liaw, Shuozhi Xu

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Abstract

Multi-principal element alloys (MPEAs) exhibit exceptional mechanical properties due to their unique chemical complexity. However, dislocation glide in MPEAs remains less understood than in pure metals and dilute alloys. In this study, we simulate dislocation glide in face-centered cubic Al_0.3CoCrFeNi MPEA and pure Ni using molecular dynamics. Our results show that the critical resolved shear stresses (CRSS) for dislocation glide in the MPEA are much higher than those in Ni. The reduced screw-to-edge CRSS ratio in the MPEA indicates that both dislocation types play a significant role. Further, we employ a statistical method to analyze the stress–strain response, revealing that stress fluctuations in the MPEA exhibit correlated behavior, whereas those in Ni do not.

Original language	English
Article number	139038
Journal	Materials Letters
Volume	400
DOIs	https://doi.org/10.1016/j.matlet.2025.139038
State	Published - Dec 1 2025

Funding

Some of the computing for this project was performed at the OU Supercomputing Center for Education & Research at the University of Oklahoma (OU). A.R. expresses gratitude for receiving the Nettie Vincent Boggs Grad Fellow Scholarship awarded by OU. P.K.L. very much appreciates the support of (1) the Army Research Office Project (W911NF-13-1-0438 and W911NF-19-2-0049), (2) the National Science Foundation (DMR-1611180, 1809640, and 2226508), (3) the Department of Energy (DOE DE-EE0011185), and (4) the Air Force Office of Scientific Research (AF AFOSR-FA9550-23-1-0503).

Keywords

Atomistic simulations
Critical resolved shear stress
Dislocation slip
Multi-principal element alloys
Statistical analysis

Access to Document

10.1016/j.matlet.2025.139038

Cite this

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title = "Dislocation glide in Al0.3CoCrFeNi: Insights from molecular dynamics and statistical analysis",

abstract = "Multi-principal element alloys (MPEAs) exhibit exceptional mechanical properties due to their unique chemical complexity. However, dislocation glide in MPEAs remains less understood than in pure metals and dilute alloys. In this study, we simulate dislocation glide in face-centered cubic Al0.3CoCrFeNi MPEA and pure Ni using molecular dynamics. Our results show that the critical resolved shear stresses (CRSS) for dislocation glide in the MPEA are much higher than those in Ni. The reduced screw-to-edge CRSS ratio in the MPEA indicates that both dislocation types play a significant role. Further, we employ a statistical method to analyze the stress–strain response, revealing that stress fluctuations in the MPEA exhibit correlated behavior, whereas those in Ni do not.",

keywords = "Atomistic simulations, Critical resolved shear stress, Dislocation slip, Multi-principal element alloys, Statistical analysis",

author = "Anshu Raj and Jamieson Brechtl and Subah Mubassira and Liaw, \{Peter K.\} and Shuozhi Xu",

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T2 - Insights from molecular dynamics and statistical analysis

AU - Raj, Anshu

AU - Brechtl, Jamieson

AU - Mubassira, Subah

AU - Liaw, Peter K.

AU - Xu, Shuozhi

PY - 2025/12/1

Y1 - 2025/12/1

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AB - Multi-principal element alloys (MPEAs) exhibit exceptional mechanical properties due to their unique chemical complexity. However, dislocation glide in MPEAs remains less understood than in pure metals and dilute alloys. In this study, we simulate dislocation glide in face-centered cubic Al0.3CoCrFeNi MPEA and pure Ni using molecular dynamics. Our results show that the critical resolved shear stresses (CRSS) for dislocation glide in the MPEA are much higher than those in Ni. The reduced screw-to-edge CRSS ratio in the MPEA indicates that both dislocation types play a significant role. Further, we employ a statistical method to analyze the stress–strain response, revealing that stress fluctuations in the MPEA exhibit correlated behavior, whereas those in Ni do not.

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KW - Multi-principal element alloys

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