高温高密度条件下氮分子三体关联效应与冲击压缩特性

孙燕云; 刘福生; 张明建; 徐利华

doi:10.11858/gywlxb.2009.02.010

高温高密度条件下氮分子三体关联效应与冲击压缩特性

doi: 10.11858/gywlxb.2009.02.010

1.
西南交通大学高压物理实验室，四川成都 610031；
2.
西南交通大学物理科学与技术学院，四川成都 610031

详细信息

通讯作者:
刘福生

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出版历程
- 收稿日期: 2007-12-26
- 修回日期: 2008-06-28
- 发布日期: 2009-04-15

Three-Body Interactions and Shock Compression Properties of Condensed Nitrogen

1.
Laboratory of High Pressure Physics, Southwest Jiaotong University, Chengdu 610031, China;
2.
College of Physics Science and Technology, Southwest Jiaotong University, Chengdu 610031, China

More Information

Corresponding author: LIU Fu-Sheng

摘要

摘要: 基于量子化学从头计算方法，计算了处于高密度条件下氮分子之间的两体排斥势和三体关联势，并采用球面平均近似求得了它们各自的高温平均势能值，得到了包括三体关联效应的等效两体势函数与分子间距的解析关系。借助分子流体微扰变分理论，并考虑van der Waals长程作用，分别采用总平均两体势和总等效两体势，计算了液氮的冲击压缩曲线。计算结果表明，在不需要考虑分子离解的压缩范围内（1～35 GPa），三体关联效应的贡献使分子间总等效两体势函数比单独两个分子间总平均作用势函数明显软化，与实验Hugoniot数据结果一致。
- 两体势 /
- 三体关联效应 /
- 液氮 /
- Hugoniot
Abstract: Based on ab initio calculation of quantum-chemical theory, the repulsive potential among three nitrogen molecules (N2)3, as well as that between two nitrogens (N2)2, were calculated for a large amount of molecular directions from randomly sampling. The molecular distance and the geometry of the considered (N2)3 count the multi-body correlations in condensed nitrogen, and spherically averaged approximation of the orientation described the effect of high temperature. An analytic formula of the effective pair potential, which includes effects from various 3-body interactions, was proposed. It is found that three-body contribution obviously soften the average pair potential. The newly determined repulsive potential, combined with van der Waals long-range correlation, was used to predict Hugoniot curve of liquid nitrogen by the fluid-perturbation variational statistical theory. The good agreement between theoretical Hugoniot and the available experimental data indicates that the present scheme for the effective pair potential is reliable.
- pair potential /
- three-body interactions /
- liquid nitrogen /
- Hugoniot

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参考文献(19)

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