用分子动力学方法模拟研究了磷酸铝A1P0_4-H_3在高温下的相转变过程．从磷rrrrrrrrrn酸铝A1P0_4-H_3的结构出发，通过去除非骨架的H_20分子和改变骨架四元环中T原子的rrrrrrrrrn上下连接顺序，设计出一系列磷酸铝A1P0_4-H_3高温相的理论模型．通过对这些理论模rrrrrrrrrn型进行全局几何优化，讨论了它们的结构特点和热力学稳定性．模拟结果表明，磷酸铝rrrrrrrrrnA1P0_4-H_3，在能量上有利于转变为A1P0_4-c，进而转变为AlP0_4-D及一些新型未知的三rrrrrrrrrn维磷酸铝骨架． Molecular dynamics simulation was used to study the phase transition of A1P0_4-H_3 at high temperature. Starting from the structure of PASA A1P0_4-H_3, by removing the non-framework H_20 molecule and changing the r of the T atom in the four-membered ring r r r r r r r r n order to design a series of high temperature AlP0_4-H_3 phase model. Through the global geometric optimization of these theoretical models, their structural features and thermodynamic stability are discussed. The simulation results show that aluminum phosphate can be converted into A1P0_4-c in energy and then to AlP0_4-D and some new unknown Three-dimensional aluminum phosphate framework.