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采用在经典离子晶体作用势中附加莫尔斯势，并进行必要量子化修正，对ＴｉＯ２的金红石、锐钛矿和板钛矿型晶体结构随温度、压力的变化特性进行分子动力学模拟计算，获得了比以往更为精确的模拟结果，并对高温高压下的结构特性做出了预测性计算模拟．
Adopting the Morse potential in the potential of classical ionic crystals and making the necessary quantum correction, the molecular dynamics simulations of the variation of the crystal structure of rutile, anatase and brookite with temperature and pressure are carried out. More accurate simulation results than before were obtained, and the predictive calculation and simulation of the structural characteristics under high temperature and high pressure were made.