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Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr–Nb Melt

  • ORDER, DISORDER, AND PHASE TRANSITION IN CONDENSED SYSTEM
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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.

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ACKNOWLEDGMENTS

The authors are grateful to the Interdepartmental Supercomputer Center of the Russian Academy of Sciences for the possibility to perform calculations using the MVS-10P computer cluster.

Funding

This study was supported by program no. 6 of the Presidium of the Russian Academy of Sciences “New approaches to obtaining and investigation of extremal state of matter” (coordinated by Acad. V.E. Fortov).

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Authors and Affiliations

  1. Moscow Institute of Physics and Technology (Research University), 141701, Dolgoprudny, Moscow oblast, Russia

    S. S. Kliavinek

  2. Joint Institute for High Temperatures, Russian Academy of Sciences, 125412, Moscow, Russia

    S. S. Kliavinek & L. N. Kolotova

Authors
  1. S. S. Kliavinek
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  2. L. N. Kolotova
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Correspondence to S. S. Kliavinek.

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Translated by N. Wadhwa

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Kliavinek, S.S., Kolotova, L.N. Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr–Nb Melt. J. Exp. Theor. Phys. 131, 284–297 (2020). https://doi.org/10.1134/S1063776120080105

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  • DOI: https://doi.org/10.1134/S1063776120080105

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