Influence of vacancies on melting points of tungsten at high pressure

HY Zhang and S Min, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1240, 114826 (2024).

DOI: 10.1016/j.comptc.2024.114826

Melting points of tungsten with different vacancy concentrations are researched under pressure via molecular dynamics simulations. By testing the ability of four potential models to describe the equilibrium mechanical properties, compressional properties, and thermal expansion properties, the Gaussian approximation potential model is selected for studying melting points at high pressure. The vacancy can slightly reduce the melting point, and at 400 GPa the melting point decreases the most at a vacancy concentration of 0.03, reaching 500 K. The melting curve with the vacancy concentration of 0.03 still exhibits a high slope, approaching the shock melting point.

Return to Publications page