Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas

Abstract

We have performed all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore properties of first- and second-row materials in the liquid, warm dense matter, and plasma regimes. Our simulations have covered a wide density-temperature range of roughly 1–15 g cm−3 and 104–109 K). We first analyze the ionization behavior of carbon and water plasma. Then we provide a comparative analysis of the pair-correlation functions and Hugoniot curves of He, C, N, O, Ne, and Si plasmas. Pair-correlation functions give insight into the evolution of plasma structure and ionization processes that are driven by changes in temperature and density. Finally, we show that the maximum shock compression of a material is controlled by the ionization of L-shell and K-shell electrons and depends strongly on this as a function of the atomic number of the material.