Exploring the formation and mechanical significance of short-range ordering in W-Mo-V-based on neuroevolution potential

WG Bu and PF He and JM Hao and XY Wang and R Wang and ZF Hu and JY Mo and XB Liang, MATERIALS TODAY PHYSICS, 58, 101854 (2025).

DOI: 10.1016/j.mtphys.2025.101854

This study investigates the formation and mechanical implications of short-range ordering (SRO) in W-Mo-Vbased medium-entropy alloys (MEAs) through a combination of neuroevolution potential (NEP), density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. The atomic-scale mechanisms of SRO and its effects on strength, ductility, and toughness were systematically analyzed. Results reveal that SRO originates from the affinity between Mo-V and W-W atomic pairs, significantly enhancing yield strength by increasing lattice friction and slip energy barriers. However, SRO-induced strain localization concentrates deformation within narrow nano-slip bands, suppressing dislocation interactions across multiple slip systems and reducing work-hardening capability. MD simulations of crack propagation further demonstrate that SRO accelerates crack growth while diminishing amorphous phase formation, thereby compromising material toughness. The study elucidates the dual role of SRO in improving strength while exacerbating the strength-ductility trade-off, providing critical insights for designing next-generation structural materials with balanced mechanical performance.

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