论文标题
路径积分蒙特卡洛和密度功能分子动力学模拟温度密集的mgsio $ _3 $
Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO$_3$
论文作者
论文摘要
为了在极端条件下提供MGSIO $ _3 $的全面理论描述，我们结合了路径积分蒙特卡洛（PIMC）和密度功能性分子动力学模拟（DFT-MD）的结果，并为该材料生成一致的状态方程。我们认为，温度和密度条件的范围从10 $^4 $到10 $^8 $ K，从0.321到64.2 g $ \，$ cm $^{ - 3} $（0.1-0.1-至20倍环境密度）。我们研究L和K壳电子如何随温度和压力增加而电离。我们得出了休克Hugoniot曲线，并与实验结果进行了比较。我们的Hugoniot曲线与实验非常吻合，我们预测所有三个核的K壳电离主导的广泛压缩最大值，而当Si和Mg核被电离时，峰压缩率为4.70。最后，我们分析了液体的热容量和结构特性。
In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 10$^4$ to 10$^8$ K and from 0.321 to 64.2 g$\,$cm$^{-3}$ (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. Finally we analyze the heat capacity and structural properties of the liquid.
