Quantum molecular dynamics of warm dense iron and a five-phase equation of state

Sjostrom, Travis; Crockett, Scott

doi:10.1103/PhysRevE.97.053209

Title: Quantum molecular dynamics of warm dense iron and a five-phase equation of state

Journal Article · 23 May 2018 · Physical Review E

DOI: https://doi.org/10.1103/PhysRevE.97.053209 · OSTI ID:1511602

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7–30/ cm³ and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)]. Here, our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. Finally, these results are then incorporated with previous studies to generate a five-phase equation of state for iron.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1511602

Report Number(s):: LA-UR-17-28620

Journal Information:: Physical Review E, Journal Name: Physical Review E Journal Issue: 5 Vol. 97; ISSN PLEEE8; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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