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金高压物态方程的第一原理研究

DOI: 10.11858/gywlxb.2014.01.003, PP. 18-22

Keywords: 第一原理方法,分子动力学,状态方程,雨贡纽

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Abstract:

基于密度泛函理论的第一原理方法,研究了金的物态方程。基态计算结果表明,采用局域密度近似(LDA)形式的势函数能更准确地反应金材料中电子-电子之间的交换关联作用。利用第一原理分子动力学方法,计算了密度为19.3~42.0g/cm3、温度在1000~50000K区间的金的物态方程,在此基础上计算了冲击雨贡纽点,并与实验数据及已有的理论曲线进行比较,理论计算结果与实验结果符合得较好。

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