非晶态金属
协调数
材料科学
合金
无定形固体
星团(航天器)
沃罗诺图
二进制数
原子单位
分子动力学
结晶学
化学物理
冶金
化学
计算化学
物理
几何学
计算机科学
算术
量子力学
离子
有机化学
数学
程序设计语言
作者
Sha Zhang,Ruqian Wu,Ye Lu,Chun-Ming Yuan,Ming Yang,Yan Cai,Yuanping Feng,Y. Li
摘要
Using large-scale atomic/molecular massively parallel simulator (LAMMPS), we have studied the liquid behaviors of Cu61.8Zr38.2, Cu64.5Zr35.5, and Cu66Zr34 amorphous alloys including their pair distribution functions, distributions of Voronoi clusters with different coordination numbers, and mean square displacements of Cu and Zr atoms. Compared to Cu61.8Zr38.2 and Cu66Zr34, we found high concentrations of distorted icosahedra with indices of ⟨0,2,8,2⟩ and ⟨0,4,4,4⟩, high numbers of Cu-centered Cu8Zr5 and Cu9Zr4 clusters, and reduced atomic diffusivity of Cu and Zr atoms in molten Cu64.5Zr35.5 alloy. These effects would benefit glass formation in Cu64.5Zr35.5 alloy. Meanwhile, from the viewpoints of local cluster structure, the majority of the glue atoms are Cu atoms in Cu64.5Zr35.5 amorphous alloy, which leads to denser packing and better glass forming ability.
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