Unraveling the Structural Statistics and Its Relationship with Mechanical Properties in Metallic Glasses

被引:9
作者
Yang, Yu-Chia [1 ]
Xia, Zhenhai [1 ]
Mukherjee, Sundeep [1 ]
机构
[1] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA
基金
美国国家科学基金会;
关键词
metallic glass; molecular dynamics; mechanical behavior; structural statistics; short-range order; medium-range order; MEDIUM-RANGE ORDER; PLASTIC-DEFORMATION; ATOMIC PACKING; DYNAMICS;
D O I
10.1021/acs.nanolett.1c02869
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Metallic glasses exhibit excellent properties such as ultrahigh strength and excellent wear and corrosion resistance, but there is limited understanding on the relationship between their atomic structure and mechanical properties as a function of their structural state. In this paper, we bridge the processing-structure-property gap by utilizing molecular dynamics simulation for a model binary metallic glass, namely Ni80P20. The structural statistics including the fraction of Voronoi index, the distribution of Voronoi volume, and medium-range ordering are calculated to explain the observed changes in mechanical behavior and strain localization upon relaxation and rejuvenation. Our findings demonstrate that the evolution of mechanical properties can be linked to the atomic structure change in terms of short- and mediumrange ordering. With the help of structural statistics, the mechanical properties are determined based on simple Voronoi analysis.
引用
收藏
页码:9108 / 9114
页数:7
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