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

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.

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DOI:10.1016/j.mre.2017.09.001

所属栏目:Research Article

基金项目:This work is supported by the National Basic Research Program of China (973 Program) under grant no. 2013CB922203, the National NSFC under grant Nos. 11422432 and 11774429, Science Challenge Project under grant no. JCKY2016212A501, and the Advanced Research Foundation of National University of Defense Technology under grant no. JQ14-02-01. Calculations were carried out at the Research Center of Supercomputing Application, National University of Defense Technology.

收稿日期:2017-01-21

修改稿日期:2017-09-04

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H.Y. Sun:Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024, PR ChinaDepartment of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China
Dongdong Kang:Department of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China
Yong Hou:Department of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China
J.Y. Dai:Department of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China

联系人作者:J.Y. Dai(jydai@nudt.edu.cn)

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引用该论文

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): 287-295

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): 287-295

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