Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr- Nb Melt
SS Kliavinek and LN Kolotova, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 131, 284-297 (2020).
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.
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