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

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Abstract
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.
Funding Information
  • National Basic Research Program of China (2013CB922203)
  • National NSFC (11422432, 11774429)
  • Science Challenge Project (JCKY2016212A501)
  • Advanced Research Foundation of National University of Defense Technology (JQ14-02-01)

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