Partial pair correlation functions of liquid TiZrNbHfTa high-entropy alloy

Abstract

Partial pair correlation functions in liquid TiZrNbHfTa alloy were calculated using ab initio molecular dynamics method. Analysis based on these functions has shown that probability of formation of single solid solution phase at temperature below melting point is high. This is in consistence with empirical phase formation rules and the experiment for TiZrNbHfTa. Density of liquid TiZrNbHfTa alloy was calculated using energy-volume plot and hard sphere liquid approximation. Calculated density is shown to be close to the density of the ideal mixture.