论文标题
使用密度功能理论的多相锡方程
Multiphase tin equation of state using density functional theory
论文作者
论文摘要
我们对五个固相和锡的液相进行密度功能理论（DFT）计算。计算包括五个固体相的冷曲线，在每个固相的一系列体积上的准谐波近似中的声子计算以及液相的基于DFT的分子动力学（DFT-MD）计算。使用DFT结果，我们构建了锡的表格多相芝麻疗程，称为芝麻2162。与实验数据进行了比较，并显示了在等速数据，等温数据，冲击数据，减震数据和相边界测量的高度一致性，包括熔体曲线的测量值。 2162 EOS将对流体动力学模拟有用，并以注重流体动力学模拟设计，以结合材料强度模型并允许建模相变的动力学。
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) calculations of the liquid phase. Using the DFT results, we construct a tabular multiphase SESAME equation of state for tin, referred to as SESAME 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.
