Transport properties of binary and ternary assymetric warm dense plasma mixtures modeled by orbital-free DFT molecular dynamic

We calculate concentration dependent transport properties of assymetric warm dense plasma mixtures at pressure-temperature equilibrium. Orbital-free density functional theory based molecular dynamics (OFMD) simulations are used to accurately determine these transport properties from first principles. We compare our results to a more approximate pseudo-ion in jellium model. Results demonstrate that small concentrations of heavy elements have a drastic effect on light element transport. Crossover behavior from kinetic to correlated regimes is also shown. Hydrogen over-correlation, due to the heavy element, translates into a strong enhancement of nuclear reactions which is evidenced by the calculation of the H factor using the Widom expansion. Additionally, results from simulations of ternary mixtures will be presented.

LA-UR-17-24642