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固氩高压物态方程和弹性性质的密度泛函理论计算

DOI: 10.11858/gywlxb.2005.04.012, PP. 353-356

Keywords: 固态氩,物态方程,弹性常数,局域密度近似

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Abstract:

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0~82GPa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。

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