分子动力学模拟Lennard-Jones熔体结构迁移

MD Simulation of Structural Transition in Lennard-Jones Melts

采用分子动力学方法研究了Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ熔体在加热和冷却过程中的比温度、比内能等热力学性质，测量了模型体系的形态和对分函数．研究结果表明，随比温度升高，比内能增加，冷却过程中体系发生相变的比温度为０．５１．加热过程中，模型体系形态一直是无序的，对分函数第一峰峰值在４～５之间变化，冷却过程中，体系形态从无序逐渐转变为有序，对分函数第一峰峰值从５增大到２２．

The structural and thermodynamical properties of Lennard-Jones melts were investigated by the molecular dynamical simulation during heating and cooling process. Reduced potential increased with reduced temperature. The structure transition was found at reduced temperature 0.51 during cooling. The atom configuration of the system was randomly arranged and the first peak of the pair distribution function varied between 4 and 5 in the process of heating. The model system gradually evolved into a structure with the long range order in the process of cooling as indicated by the data from the atom configuration and pair distribution function of the system.