Using two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging from 0.43 to 86.11 g cm − 3 and temperatures from 20 000 K to 5 × 10 8 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock compression measurements and inertial confinement fusion experiments. We study ionization mechanisms and the electronic structure of magnesium as a function of density and temperature. We show that the L shell electrons, 2s and 2p energy bands, merge at high densities. This results in gradual ionization of the L-shell with increasing density and temperature. In this regard, Mg differs from MgO, which is also reflected in the shape of its principal shock Hugoniot curve. For Mg, we predict a single broad pressure-temperature region, where the shock compression ratio is approximately 4.9. Mg thus differs from Si and Al plasmas that exhibit two well-separated compression maxima on the Hugoniot curve for L and K shell ionizations. Finally, we study multiple shocks and effects of preheat and precompression.

中文翻译：

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用第一性原理计算机模拟推导出的热致密镁的状态方程

使用两个第一性原理计算机模拟技术，路径积分蒙特卡罗和密度泛函理论分子动力学，我们推导出热致密物质状态下镁的状态方程，密度范围为 0.43 至 86.11 g cm - 3，温度为20 000 K 到 5 × 10 8 K。这些条件与巨行星和恒星的内部以及冲击压缩测量和惯性约束聚变实验有关。我们研究电离机制和镁的电子结构作为密度和温度的函数。我们表明 L 壳层电子、2s 和 2p 能带以高密度合并。这导致 L 壳层随着密度和温度的增加逐渐电离。在这方面，Mg不同于MgO，这也反映在其主冲击 Hugoniot 曲线的形状上。对于镁，我们预测了一个单一的宽压力-温度区域，其中冲击压缩比约为 4.9。因此，Mg 不同于 Si 和 Al 等离子体，后者在 L 和 K 壳层电离的 Hugoniot 曲线上表现出两个分离良好的压缩最大值。最后，我们研究了预热和预压缩的多重冲击和影响。