Elkin V M, Mikhaylov V N, Ovechkin A A, Smirnov N A
FSUE RFNC-VNIITF named after academ. E I Zababakhin, 456770, Snezhinsk, Russia.
J Phys Condens Matter. 2020 Jul 30;32(43). doi: 10.1088/1361-648X/aba428.
The paper presents a semi-empirical wide-range equation of state (EOS) for platinum with account for melting, evaporation, and ionization. The equation is based on a wide spectrum of experimental and calculation data. Parameters for the EOS were adjusted using a genetic algorithm which proved to perform well for optimizations in big data processing. In the regions where no experimental data were available, we used results of first-principles and average-atom model calculations. The EOS was used to calculate the melting curve of platinum to pressures above 1 TPa, sound velocities along the Hugoniot curve, parameters of melting under shock compression, and parameters of the critical point. An improved model is proposed for the shear modulus in (,) coordinates and its variation along the shock adiabat is calculated.
本文提出了一种考虑熔化、蒸发和电离的铂的半经验广域状态方程(EOS)。该方程基于广泛的实验和计算数据。利用遗传算法对EOS的参数进行了调整,该算法在大数据处理优化方面表现良好。在没有实验数据的区域,我们使用了第一性原理和平均原子模型计算的结果。该EOS用于计算铂在高于1 TPa压力下的熔化曲线、沿雨贡纽曲线的声速、冲击压缩下的熔化参数以及临界点参数。提出了一种改进的(,)坐标下剪切模量模型,并计算了其沿冲击绝热线的变化。