2020/05/11 by D. V. Minakov, Mikhail Paramonov, Minakov, D. V. +4
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Nuclear Materials and Properties #Radioactive element chemistry and processing #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2005.05468
arxiv created 2020/05/11 · arxiv updated 2020/05/13
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.