金高压物态方程的第一原理研究

张其黎; 赵艳红; 马桂存

doi:10.11858/gywlxb.2014.01.003

金高压物态方程的第一原理研究

doi: 10.11858/gywlxb.2014.01.003

北京应用物理与计算数学研究所高能量密度物性数据中心，北京 100094

基金项目: 中国工程物理研究院科学技术基金(2010B0102016)

详细信息

作者简介:
张其黎(1972-), 男, 博士, 副研究员, 主要从事材料状态方程研究.E-mail:zhang_qili@iapcm.ac.cn

中图分类号: O521.22
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出版历程
- 收稿日期: 2012-07-08
- 修回日期: 2012-09-12

First-Principle Study of High Pressure Equation of State for Au

Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100094, China

摘要

摘要: 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19.3~42.0 g/cm³、温度在1 000~50 000 K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。
- 第一原理方法 /
- 分子动力学 /
- 状态方程 /
- 雨贡纽
Abstract: The first principle method based on the density functional theory is applied to study the equation of state of Au.The ground state calculation shows that the LDA (local-density approximation) potential is a more accurate exchange-correlation potential.The equation of state of Au over the density and temperature range of 9.3-42.0 g/cm³ and 1 000-50 000 K is obtained by the first principle molecular dynamics method, and the Hugoniot curve is also calculated and compared with the results of experiments and other theories.The theoretical calculations agree well with the experimental ones.
- first principle method /
- molecular dynamics /
- equation of state /
- Hugoniot

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图 1 fcc结构金的总能量-体积关系

Figure 1. Calculated total energy as a function of volume for fcc Au

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图 2 采用LDA计算得到的冷压与密度的关系

Figure 2. Calculated cold pressure as a function of density using LDA

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图 3 金的Hugoniot曲线

Figure 3. Hugoniot curves of Au

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表 1 不同交换关联势得到的平衡体积、体弹模量及体弹模量导数

Table 1. The equilibrium volume, bulk modulus and its derivative for various exchange-correlation potentials

Method	V₀/(nm³)	B₀/(GPa)	B′₀
LDA	0.016 924	166.8	5.252
PBE	0.018 439	126.3	4.911
GGA	0.018 477	127.9	4.892
Exp.^[20]	0.016 96	167.0	5.500

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