论文标题
自旋轨道相互作用对液体铀热力学特性的影响
Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium
论文作者
论文摘要
我们介绍了解释自旋轨道偶联的固体和液体铀的零压等球的第一个量子分子动力学计算。我们证明，包含自旋轨道相互作用会导致铀热膨胀的较高程度，尤其是在液相。对价电子的相对论效应的全面考虑，尤其是5F频段的自旋轨道分裂，对于在熔融温度下熔融铀的实验密度的繁殖是重要的。还分析了自旋轨道相互作用对高温和压力下热力学特性的影响。
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.
