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采用分子动力学方法对银纳米粒子进行了熔化过程的模拟,研究分析了银纳米粒子熔化的尺寸效应问题。仿真结果表明,银粒子固-液相变时,其系统势能在某一温度范围内具有明显的突变,熔化过程类似于非晶体,并且银纳米粒子的熔化温度明显低于块状材料,随着纳米粒子尺寸的减小,其熔点也随之降低,根据仿真结果及理论分析建立了纳米粒子熔点与粒径之间的数值关系,并分析了相关的主导机制。
The melting process of silver nanoparticles was simulated by molecular dynamics method, and the size effect of silver nanoparticles melting was analyzed. The simulation results show that when the silver particles are solid-liquid, the potential energy of the silver particles changes obviously in a certain temperature range. The melting process is similar to that of the amorphous material. The melting temperature of the silver nanoparticles is obviously lower than that of the bulk material. The decrease of the size of the nanoparticles reduces the melting point. Based on the simulation results and the theoretical analysis, the numerical relationship between the melting point and the particle size of the nanoparticles is established, and the relevant dominant mechanism is analyzed.