改进的含温有界原子模型对金的电子物态方程的计算

朱希睿; 孟续军

物理学报

朱希睿, 孟续军. 2011: 改进的含温有界原子模型对金的电子物态方程的计算, 物理学报, 60(9): 241-247.

引用本文:

朱希睿, 孟续军. 2011: 改进的含温有界原子模型对金的电子物态方程的计算, 物理学报, 60(9): 241-247.

2011: Calculation of electronic equation of state（EOS） of gold at arbitrary temperature and matter density in improved atomic model, Acta Physica Sinica, 60(9): 241-247.

Citation:

2011: Calculation of electronic equation of state（EOS） of gold at arbitrary temperature and matter density in improved atomic model, Acta Physica Sinica, 60(9): 241-247.

改进的含温有界原子模型对金的电子物态方程的计算

北京应用物理与计算数学研究所,北京,100088

Calculation of electronic equation of state（EOS） of gold at arbitrary temperature and matter density in improved atomic model

摘要: 在改进的含温有界原子模型基础上,在中心场近似下用分波法来处理部分自由电子密度分布函数.通过平均近似处理,给出劈裂的能带.在原子结构的自洽计算中采用能带重叠作为自由电子的动态判据.大量计算了Au的电子压强、能量、热容以及各种热力学系数.
- 自洽场原子结构 /
- 状态方程 /
- 原子能量 /
- 电子压强
Abstract: Based on the improved atomic model with considering temperature and density, the density distribution of the free electrons is dealt with by partial wave method based on the central field approximation. By an average of approximate treatment, the energy band split is given. In the atomic structure of the self-consistent calculation the band overlap is used as the free electron dynamic criterion. Electronic pressure, energy, heat capacity and other thermodynamic factors of gold are calculated