金属Cu熔化结晶过程的分子动力学模拟

Molecular Dynamics Simulation of Metal Cu During Melting and Crystallizing Process *

采用常温、常压分子动力学模拟技术 ,研究了在周期性边界条件下 ,由 86 4个Cu原子构成的模型系统的熔化、结晶过程。原子间相互作用势采用EAM势。模拟结果表明 :在连续升温过程中 ,金属Cu在 152 0K熔化 ;以不同的冷速进行冷却 ,在较慢冷却条件下 ,液态Cu在 10 10K结晶 ;当冷速较快时 ,液态Cu形成非晶态。分析了升降温过程中熔体偶分布函数、原子体积、能量。

By means of constant-temperature, constant-pressure molecular dynamics simulation technique, the melting, process of the model system made of 864 Cu particles has been studied with the period boundary condition. The atoms interact via EAM potential function. In the heating process, the Cu system become the liquid at 1520K. The two different cooling rates were adopted in the simulations, and the system became its crystalline state with the relatively slow cooling rate, while the glass transition of Cu system was performed with the relatively rapid cooling rate. The change of pair correction function, volume of atom, internal energy, and MSD were also studied with the heating and cooling process.