| 利用Gordon-Kim模型对NaCl物态方程的研究 |
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| 引用本文： | 吴绍曾,张程祥,吴姝妍,王融,朱海军.利用Gordon-Kim模型对NaCl物态方程的研究[J].高压物理学报,1992,6(1). |
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| 作者姓名： | 吴绍曾 张程祥 吴姝妍 王融 朱海军 |
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| 作者单位： | 吉林大学固体物理教研室，吉林大学固体物理教研室，吉林大学固体物理教研室，吉林大学固体物理教研室，吉林大学固体物理教研室 长春市 130023，长春市 130023，长春市 130023，长春市 130023，长春市 130023 |
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| 摘 要： | 本文对孤立离子Hartree-Fock波函数的数值解出发，直接计算了NaCl晶体中各种离子对的相互作用势。结果表明，对不同的离子对，其短程作用势性质不同。对Na+-Cl-离子对，其短程作用势为正，而对Cl--Cl-离子对和Na+-Na+离子对，对物理上感兴趣的大部分距离范围内，其短程作用势为负。在对以上的离子对势进行了解析拟合后，通过晶格动力学的方法计算了晶体的Grüneisen参数和物态方程，其结果与实验符合程度是令人满意的。
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| 关 键 词： | 物态方程 高压 离子势 |
| 收稿时间： | 1991-10-24; |
AN INVESTIGATION OF THE EQUATION OF STATE OF NaCl AT HIGH PRESSURE BY USE OF GORDON-KIM MODEL |
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| Wu Shaozeng,Zhang Chengxiang,Wu Shuyan,Wang Rong,Zhu Haijun.AN INVESTIGATION OF THE EQUATION OF STATE OF NaCl AT HIGH PRESSURE BY USE OF GORDON-KIM MODEL[J].Chinese Journal of High Pressure Physics,1992,6(1). |
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| Authors: | Wu Shaozeng Zhang Chengxiang Wu Shuyan Wang Rong Zhu Haijun |
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| Institution: | Teaching and Research Group of Solid State Physics, Jilin University, Changchun 130023, China |
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| Abstract: | Pair-potentials of ions in the NaCl crystal are calculated by using Gordon-Kim model and numerical solutions of Hartree-Fock wave functions for free ions.Results show that short range interactions have different properties for different pairs of ions, thw cation-anion pair interaction potential is repulsive,but the cation-cation and anion-anion pair interaction potentials are attractive in the separation range of interest here.Different functional forms of these potentials are adopted and the parameters are determined by the least-square-fit. The Gruneisen parameter and the equation of state of NaCl are calculated by using the theory of lattice dynamics. Agreements between the calculated results and the experimental data are satisfactory. |
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| Keywords: | equation of state high pressure interionic potential |
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