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

Sun H.Y.; Kang Dongdong; Hou Yong; Dai J.Y.

doi:10.1016/j.mre.2017.09.001

Volume 2 Issue 6

Nov. 2017

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Sun H.Y., Kang Dongdong, Hou Yong, Dai J.Y.. 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). doi: 10.1016/j.mre.2017.09.001

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Sun H.Y., Kang Dongdong, Hou Yong, Dai J.Y.. 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). doi: 10.1016/j.mre.2017.09.001

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

doi: 10.1016/j.mre.2017.09.001

Sun H.Y.^{1, 2},
Kang Dongdong²,
Hou Yong²,
Dai J.Y.^{2
,
,}

1.
aNorthwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024, PR China
2.
bDepartment of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073, PR China

More Information

Corresponding author: *Corresponding author. E-mail address: jydai@nudt.edu.cn (J.Y. Dai).
Received Date: 2017-01-20
Accepted Date: 2017-09-11
Publish Date: 2017-11-15

Abstract

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.
- Transport properties,
- Orbital-free molecular dynamics,
- Yukawa model,
- Force matching

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References(63)

References

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