固氖高压物态方程的量子理论计算

武娜; 田春玲; 刘福生; 匡安农; 袁宏宽; 郑兴荣

doi:10.11858/gywlxb.2012.01.006

固氖高压物态方程的量子理论计算

doi: 10.11858/gywlxb.2012.01.006

1.
西南大学物理科学与技术学院，重庆 400715；
2.
西南交通大学高温高压物理研究所，四川成都 610031

详细信息

通讯作者:
田春玲 E-mail:tclswn@163.com

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出版历程
- 收稿日期: 2010-08-20
- 修回日期: 2011-03-30
- 发布日期: 2012-02-15

Equation of State of Solid Neon from Quantum Calculation

1.
School of Physics Science and Technology, Southwest University, Chongqing 400715, China;
2.
Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu 610031, China

摘要

摘要: 运用Hartree-Fock计算方法和原子团簇理论，研究了高压下面心立方晶体氖中的二体相互作用、三体相互作用对中心原子势能及冷能的贡献。结合零点振动能，计算得到了固氖在4~208 GPa压强范围内的等温物态方程。结果表明，在较高压强区域内，等温压缩线与高压实验数据符合得非常好；在压强超过100 GPa的区域内，计算得到的等温压缩线较目前已有的理论研究结果系统地改善并提高了3%~5%，精确地解释了固氖的高压实验数据。
- 二体势 /
- 三体势 /
- 从头算 /
- 固氖 /
- 物态方程
Abstract: The interaction energy for fcc-neon-crystals at high pressure is calculated by Hartree-Fock method and the atomic cluster theory. The two- and three-body contributions to the static energy are also studied. Incorporating the influence of the zero-point vibration, the equations of state of fcc neon are calculated and compared with the available experimental 300 K isotherm up to the pressure of 208 GPa. It demonstrates that the calculated isotherm is in good agreement with measurements at pressures above 30 GPa. Compared with the recent predictions, the calculated results systematically improve the 300 K isotherm by 3%-5% between 100 and 210 GPa, and imply more static energy-volume relation at high pressure.
- two-body interactions /
- three-body interactions /
- ab initio calculation /
- solid neon /
- equation of state

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参考文献(19)

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