NaCl的Gruneisen参数及其随压力变化的计算

 本文利用刚性离子模型计算了NaCl的Gruneisen参数及其随压力的变化。计算中，使用了我们以前成功地计算了状态方程的离子势：对最近邻排斥势分别使用了两种形式的修正的Born-Mayer势，并利用电子气理论的计算结果处理了次近邻排斥势和关联势的影响。所得到的结果与实验符合的程度是令人满意的。

CALCULATION OF THE GRUNEISEN PARAMETER AND ITS PRESSURE DEPENDENCE FOR NaCl

The Gruneisen parameter and its pressure dependence for NaCl are calculated by using the rigid-ion model. In the calculation a new form of potential energy, which has been used previously to successfully calculate the equation of state of NaCl, is adopted as follows. Two forms of modified Born-Mayer Potential are used as the functional forms of the repulsive energy between the nearest neighbor ions. And the effects of the interaction between next neighbor ions and the correlation energy are also taken into account by using the data from the electronic gas model . The agreement of our results with the experimental data is satisfactory.