Predicting shock hugoniot and equation of state of single-crystal molybdenum by molecular dynamics simulation

Abstract

Abstract In the present paper, we employ non-equilibrium molecular dynamics approach to simulate impact-induced shock propagation in single-crystal Molybdenum. Shock hugoniot, generated by simulation of impact with varied strength shows excellent agreement with experimental data in the strong shock regime. The resulting hugoniot parameters obtained by linear fitting of shock velocity vs. particle velocity data are then used to estimate ambient pressure Grüneisen coefficient. Finally Mie-Grüneisen equation of state (EOS) with hugoniot as reference state, is employed to express pressure-volume-energy relationship for [001] single-crystal Mo. The influence of different analytical forms for volume dependence of Grüneisen parameter on EOS is investigated.