A novel criterion for predicting the glass-forming ability in Zr-Cu-Al ternary alloys: A molecular dynamics study

被引：3

作者：

Abbasi, M. H. ^{[1
]}

Tavakoli, R. ^{[2
]}

Shabestari, S. G. ^{[1
]}

机构：

[1] Iran Univ Sci & Technol IUST, Sch Met & Mat Engn, Tehran 1684613114, Iran

[2] Sharif Univ Technol, Dept Mat Sci & Engn, Tehran 113659466, Iran

来源：

INTERMETALLICS | 2024年 / 164卷

关键词：

Bulk metallic glass; Zr-Cu-Al ternary alloys; Glass forming ability; Molecular dynamics simulation; Icosahedral cluster; Chemical short-range order; BULK METALLIC GLASSES; MEDIUM-RANGE ORDER; MECHANICAL-PROPERTIES; SUPERCOOLED LIQUID; STRUCTURAL MODEL; FREE-VOLUME; NI; BEHAVIOR; MICROSTRUCTURE; DEFORMATION;

D O I：

10.1016/j.intermet.2023.108126

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The molecular dynamics simulation is used to investigate the correlation between the atomic scale structure and glass-forming ability (GFA) of the ternary (Zr0.5Cu0.5)100-xAlx (x = 2, 4, 6, 8, 10, 12) bulk metallic glasses. Different techniques, like the Voronoi tessellation, are exploited to quantify this system's topological and chemical short-range ordering. It is found that the potential energy and the virial stress energy density of the icosahedra reveal the geometrical and chemical ordering in this system, respectively. Accordingly, a new GFA prediction criterion is presented, and the criterion's feasibility is demonstrated for various compositions by comparing the predicted and experimental data. It is found that Zr46Cu46Al8, Zr70Cu20Al10, and Zr40Cu10Al50 alloys are the optimal compounds with respect to GFA.

引用

页数：13

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