用密度泛函理论建立多相锡的状态方程

D. Rehn, C. Greeff, L. Burakovsky, D. Sheppard, S. Crockett
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引用次数: 7

摘要

用密度泛函理论(DFT)计算了锡的五种固相和液相。计算包括五种固相的冷曲线,每种固相在一定体积范围内的准谐波近似下的声子计算,以及基于dft的液相分子动力学(DFT-MD)计算。利用离散傅里叶变换的结果,我们构造了一个表格式的锡的多相SESAME状态方程,称为SESAME 2162。与实验数据进行了比较,显示出等压数据、等温数据、激波数据和相边界测量(包括熔体曲线测量)的高度一致性。2162 EOS将用于流体动力学模拟,其设计着眼于流体动力学模拟,包括材料强度模型,并允许对相变动力学进行建模。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Multiphase tin equation of state using density functional theory
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.
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