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

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.