Second-shocked Hugoniot state of warm dense (LiD)-Li-6: Quantum molecular dynamics simulations

摘要

We use quantum molecular dynamics to systematically study the equation of state of (LiD)-Li-6 in the density range 1.76 to 3.68g/cm(3). The calculations involve the self-consistent determination of (a) the equation of state, (b) the principal and second-shocked Hugoniot curves, (c) the conductivity and reflectivity of the warm dense states, and (d) the electronic structure. Upon comparing our results with experiments, we find that the all-electron Li pseudopotential gives a better description of the second-shocked Hugoniot states than the Li pseudopotential with only 2s valence electrons. The optical conductivity increases with pressure along the principal Hugoniot curves. The atomic pair correlation functions reveal the order-to-disorder transition of (LiD)-Li-6.