Abstract

The glass transition of the supercooled Zr–Nb melt has been investigated by molecular dynamics simulation. The dependence of the critical glass transition rate on the percentage of Nb in the melt is obtained. It is found that the structure of amorphous Zr–Nb alloy is formed by interpenetrating icosahedral clusters. The dependences of the number of polyhedrons on the Nb percentage are obtained for main types of Voronoy polyhedrons. The increase in the number of icosahedrons corresponding to a larger number of neighbors is explained by the difference in the sizes of Zr and Nb atoms. It is shown that the splitting of the second peak of the radial distribution function and the increase in the number of icosahedral clusters in the amorphous structure occur simultaneously. The splitting of the second peak of the radial distribution function is explained by fixed distances between atoms in the system of interpenetrating clusters. Using several structural criteria, we have determined the glass-transition temperatures of a Zr–Nb melts with different percentages of Nb. The values of these temperatures are found to be in good agreement with one another.

中文翻译：

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Zr-Nb过冷熔体的玻璃化转变的分子动力学模拟

摘要

Zr-Nb过冷熔体的玻璃化转变已通过分子动力学模拟进行了研究。得到了临界玻璃化转变速率对熔体中Nb百分比的依赖性。发现非晶态Zr-Nb合金的结构是通过互渗二十面体簇形成的。对于主要类型的Voronoy多面体，获得了多面体数量对Nb百分比的依赖性。Zr和Nb原子大小的差异解释了对应于更多邻居的二十面体数量的增加。结果表明，径向分布函数的第二个峰的分裂和非晶结构中二十面体簇数的增加同时发生。径向分布函数的第二个峰的分裂是由互穿簇系统中原子之间的固定距离解释的。使用几个结构准则，我们确定了具有不同百分比的Nb的Zr–Nb熔体的玻璃化转变温度。发现这些温度的值彼此非常一致。