有效的势函数是分子动力学模拟的关键.引入了一种势函数,该势函数的特点是运用参数reff计算原子间的静电作用.通过分子动力学方法模拟得到了BaTiO3晶体立方相、四方相结构的对关联函数和X射线衍射谱,计算得出了它们的晶格常数及弹性常数.模拟结果与实验结果符合较好.该势函数可以有效地模拟BaTiO3晶体的热学和力学性能. The effective potential function is the key of molecular dynamics simulation, and a potential function is introduced, which is characterized by the use of the parameter reff to calculate the electrostatic interaction between atoms. The BaTiO3 crystal cubic phase, the tetragonal phase Structure correlation function and X-ray diffraction spectrum, their lattice constants and elastic constants are calculated.The simulation results are in good agreement with the experimental results, which can effectively simulate the thermal and mechanical properties of BaTiO3 crystal.