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- W3024652022 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." @default.
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- W3024652022 date "2020-05-11" @default.
- W3024652022 modified "2023-09-27" @default.
- W3024652022 title "Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium" @default.
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