Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Phys Rev E. 2018 May;97(5-1):053209. doi: 10.1103/PhysRevE.97.053209.
Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7-30g/cm^{3} and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.
通过量子分子动力学（QMD），利用 Kohn-Sham（轨道基）和无轨道密度泛函理论，我们计算了密度范围为 7-30g/cm^{3}和温度范围为 1-100eV 的温稠密铁的状态方程。我们对铁赝势进行了严格的检验，发现与 Wang 等人之前的 QMD 计算相比，在高压下有了显著的改进[Phys. Rev. E 89, 023101 (2014)10.1103/PhysRevE.89.023101]。我们的结果还显著扩展了之前研究中尝试的密度和温度范围。我们计算了冲击激波曲线，并与超过 20TPa 的实验结果非常吻合。然后将这些结果与之前的研究结合起来，为铁生成一个五相状态方程。
