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

ORAL

Abstract

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

*The authors acknowledge support from Advanced Simulation and Computing, Science Campaigns 1 and 4. LANL is operated by LANS, LLC for the NNSA of the U.S. DOE under Contract No. DE-AC52-06NA25396.

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Presenters

  • Alexander White

    • Theoretical Division, Los Alamos Natl Lab

Authors

  • Alexander White

    • Theoretical Division, Los Alamos Natl Lab

  • Lee Collins

    • Theoretical Division, Los Alamos Natl Lab

  • Joel Kress

    • Theoretical Division, Los Alamos Natl Lab

  • Christopher Ticknor

    • Theoretical Division, Los Alamos Natl Lab

  • Jean Clerouin

    • DAM, DIF, CEA

  • Philippe Arnault

    • DAM, DIF, CEA

  • Nicolas Desbiens

    • DAM, DIF, CEA