Equation of states and transport properties of warm dense beryllium: A quantum molecular dynamics study

TL;DR

This study uses quantum molecular dynamics to compute the equation of state, transport properties, and electronic conductivities of warm dense beryllium, aligning well with experimental data and theoretical models.

Contribution

It provides comprehensive calculations of thermodynamic and transport properties of beryllium in the warm dense regime using quantum molecular dynamics, with validation against experiments and models.

Findings

Principal Hugoniot matches experimental results up to 20 Mbar

Viscosity and diffusion coefficients agree with plasma models

The Stokes-Einstein relation holds in strong coupling regime

Abstract

We have calculated the equation of states, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm$^{3}$ and temperatures from 1.0 to 10.0 eV by using quantum molecular dynamics simulations. The principal Hugoniot is accordant with underground nuclear explosive and high power laser experimental results up to $\sim$ 20 Mbar. The calculated viscosity and self-diffusion coefficients are compared with the one-component plasma model, using effective charges given by the average-atom model. The Stokes-Einstein relationship, which presents the relationship between the viscosity and self-diffusion coefficients, is found to hold fairly well in the strong coupling regime. The Lorenz number, which is the ratio between thermal and electrical conductivities, is computed via Kubo-Greenwood formula and compared to the well-known Wiedemann-Franz law in the warm dense region.