High pressure–high temperature equation of state and metallization of neon by shock waves from quantum molecular dynamics

In this study, we present an ab initio equation of state (EOS) of solid and liquid neon under extreme conditions using quantum molecular dynamics. We calculate the EOS over a wide range of densities and temperatures up to $14\phantom{\rule{0.16em}{0ex}}{\mathrm{g}/\mathrm{cm}}^{3}$ and 100 kK, respectively, and obtain the melting curve of neon up to 3.5 TPa using the $Z$ method. We verify our results by reproducing shock Hugoniot and isentropic compression from recent experimental data. In addition, we study the electrical conductivity of neon under different thermodynamic conditions using the Kubo-Greenwood formula, which provides insight into the onset of neon metallization at high pressures. A new mathematically rigorous method is used to evaluate the delta-function broadening in electrical conductivity calculations. We outline the metallization region of neon and explain the absence of neon conductivity in several shock-wave experiments.