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

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.