Matter and Radiation at Extremes, Volume. 2, Issue 6, 287(2017)

Transport properties of warm and hot dense iron from orbital free and corrected Yukawa potential molecular dynamics

H.Y. Sun1...2, Dongdong Kang2, Yong Hou2 and J.Y. Dai2,* |Show fewer author(s)
Author Affiliations
  • 1Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024, PR China
  • 2Department of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China
  • show less

    The equation of states, diffusions, and viscosities of strongly coupled Fe at 80 and 240 eV with densities from 1.6 to 40 g/cm3 are studied by orbital-free molecular dynamics, classical molecular dynamics with a corrected Yukawa potential and compared with the results from average atom model. A new local pseudopotential is generated for orbital free calculations. For low densities, the Yukawa model captures the correct ionic interaction behavior around the first peak of the radial distribution function (RDF), thus it gives correct RDFs and transport coefficients. For higher densities, the scaled transformation of the Yukawa potential or adding a short range repulsion part to the Yukawa potential can give correct RDFs and transport coefficients. The corrected potentials are further validated by the force matching method.

    Tools

    Get Citation

    Copy Citation Text

    H.Y. Sun, Dongdong Kang, Yong Hou, J.Y. Dai. Transport properties of warm and hot dense iron from orbital free and corrected Yukawa potential molecular dynamics[J]. Matter and Radiation at Extremes, 2017, 2(6): 287

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category: Research Article

    Received: Jan. 21, 2017

    Accepted: Sep. 4, 2017

    Published Online: Jan. 17, 2018

    The Author Email: Dai J.Y. (jydai@nudt.edu.cn)

    DOI:10.1016/j.mre.2017.09.001

    Topics