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arXiv · 2005.05468

Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium

D. V. Minakov·M. A. Paramonov·P. R. Levashov
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Abstract

We present the first quantum molecular dynamics calculation of zero-pressure isobar of solid and liquid uranium that account for spin-orbit coupling. We demonstrate that inclusion of spin-orbit interaction leads to higher degree of the thermal expansion of uranium, especially in the liquid phase. Full accounting of relativistic effects for valence electrons, particularly spin-orbital splitting of the 5f band, is substantial for the reproduction of the experimental density of molten uranium at the melting temperature. Influence of the spin-orbit interaction on the thermodynamic properties at high temperatures and pressures is also analyzed.

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D. V. Minakov, M. A. Paramonov, P. R. Levashov. 2020-05-11. Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium. https://arxiv.org/abs/2005.05468

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