热膨胀是矿物和矿物材料的重要热学性质,有关矿物的热膨胀系数的理论计算,长期以来一直是矿物学家、材料学家、物理学家和化学家所关注的重要研究课题.Megaw给出矿物的热膨胀系数与键强的关系;Ruffa从统计热力学理论出发,给出矿物的热膨胀系数与离子之间距离和其他热力学参数之间的关系计算公式.但是,由于影响矿物热膨胀性能的因素复杂,这些计算方法均未能取得令人满意的结果.前者只能给出半定量的计算结果;后者虽然计算精度有较大提高,而对AB型卤化物的热膨胀系数的计算结果,只能较好地反映热膨胀系数随阴离子的变化规律,而不能很好地反映随阳离子的变化规律,且误差较大(其计算结果见表1).1 计算方法我们从矿物的晶体结构、晶体化学理论和原子及其核外电子层性质,通过分析AB型卤化物的热膨胀系数随晶体结构类型、晶体化学特征和元素周期表的变化规律,给出AB型卤化物 Thermal expansion is an important thermal property of minerals and mineral materials, and theoretical calculations on the thermal expansion coefficient of minerals have long been an important research topic of interest to mineralogists, material scientists, physicists, and chemists. Based on the statistical thermodynamics theory, Ruffa gives the formula for calculating the relation between the thermal expansion coefficient of minerals and the distance between ions and other thermodynamic parameters. However, due to the complicated factors that affect the thermal expansion properties of minerals, these calculations Method can not get satisfactory results.The former can only give semi-quantitative calculation results; the latter although the calculation accuracy has greatly improved, and the calculation of the thermal expansion coefficient of AB-type halide, only better Which reflects the variation of thermal expansion coefficient with anions, but can not well reflect the change law with the cation, and the error is large (the calculation results are shown in Table 1) .1 Calculations We take the crystal structure, crystal chemistry theory and atomic and Its extranuclear electron layer properties, by analyzing the AB type halide thermal expansion coefficient with the crystal structure type, crystal chemistry and yuan Variation of the periodic table, halides given type AB