固氩高压物态方程和弹性性质的密度泛函理论计算

Density-Functional Calculation of the EOS and Adiabatic Elastic Properties for Solid Argon

用平面波赝势方法结合局域密度近似密度泛函理论(DFT-LDA)计算了零温下固态氩晶体在压力0～82 Gpa的p-V关系和弹性性质,计算结果与静高压实验数据符合较好,计算结果表明局域密度近似方法能较好地描述固氩晶体高压下的性质,采取合理的方法和计算参数,惰性气体固态晶体高压下的力学性质可以比较准确地计算出来,这可为一些还不能通过实验进行研究的物态分析提供借鉴.

DFT-LDA method has been performed on calculations for fee structure solid agon. The equation of state and adiabatic elastic properties of solid argon has been calculated up to 82 GPa. The results are in good agreement with the experimental data. The calculation indicates that the elastic properties and p-V relationship of solid argon can be obtained with local density approximation. If the parameters for calculation can be chosen properly, the elastic properties and p-V relationship of solid argon can be calculated exactly and save large of resource of computation at the same time.