Militzer Burkhard, González-Cataldo Felipe, Zhang Shuai, Driver Kevin P, Soubiran François
Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA.
Department of Astronomy, University of California, Berkeley, California 94720, USA.
Phys Rev E. 2021 Jan;103(1-1):013203. doi: 10.1103/PhysRevE.103.013203.
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds LiF, B_{4}C, BN, CH_{4}, CH_{2}, C_{2}H_{3}, CH, C_{2}H, MgO, and MgSiO_{3}. For all these materials, we provide the pressure and internal energy over a density-temperature range from ∼0.5 to 50 g cm^{-3} and from ∼10^{4} to 10^{9} K, which are based on ∼5000 different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of L- and K-shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. We derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H_{2}O, H_{2}O_{2}, Al_{2}O_{3}, CO, and CO_{2} to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.
我们通过结合元素H、He、B、C、N、O、Ne、Na、Mg、Al和Si以及化合物LiF、B₄C、BN、CH₄、CH₂、C₂H₃、CH、C₂H、MgO和MgSiO₃的路径积分蒙特卡罗和密度泛函分子动力学模拟结果，构建了一个用于极端条件下物质的第一性原理状态方程（FPEOS）数据库。对于所有这些材料，我们提供了在密度范围约为0.5至50 g cm⁻³以及温度范围约为10⁴至10⁹ K内的压力和内能，这些数据基于约5000次不同的第一性原理模拟。我们计算了L壳层和K壳层电离区域内的等压线、绝热线和冲击雨贡纽曲线。利用线性混合近似，我们研究了高密度和高温下混合物的性质。我们推导了水和氧化铝以及碳 - 氧、氦 - 氖和CH - 硅混合物的冲击雨贡纽曲线。我们预测H₂O、H₂O₂、Al₂O₃、CO和CO₂的最大冲击压缩比分别为4.61、4.64、4.64、4.89和4.83。最后，我们使用FPEOS数据库确定所有可用二元混合物的最大冲击压缩点。我们识别出比其端元组分能达到更高冲击压缩比的混合物。我们讨论了压力 - 温度和粒子 - 冲击速度空间中所有混合物共有的趋势。在补充材料中，我们提供了所有FPEOS表以及用于插值、冲击雨贡纽计算和各种热力学函数绘图的计算机代码。
