Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid zirconium

HP Wang and SJ Yang and L Hu and B Wei, CHEMICAL PHYSICS LETTERS, 653, 112-116 (2016).

DOI: 10.1016/j.cplett.2016.04.074

The density of normal and metastable undercooled liquid zirconium was predicted by performing molecular dynamics calculation with a system consisting of 4000 atoms and measured by electrostatic levitation experiments. The results show that the density increases linearly with the descending of temperature, including a maximum undercooling of 928 K. The density is 6.00 g cm(-3) at the melting temperature, which agrees well with the experimental result of 6.06 g cm(-3). Furthermore, the atomic number is increased to 32,000 on the basis of 4000 atoms and there appears only 0.02% difference. Besides, the pair distribution function was applied to display the atomic structure, which indicates the liquid structure change occurs at the first neighbor distance. (C) 2016 Elsevier B.V. All rights reserved.

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