Molecular dynamics simulation of Au nanoparticles melting and sintering processes
Molecular dynamics simulation of Au nanoparticles melting and sintering processes
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Au纳米颗粒熔化和烧结过程的分子动力学模拟
DOI：
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发表时间：
2013
期刊：
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通讯作者：
Qu, Xuan-Hui
中科院分区：
文献类型：
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作者：
Cui, Ya-Nan;Chen, Xiao-Wei;He, Xin-Bo;Qu, Xuan-Hui
在嵌入原子法(EAM)框架下，用分子动力学模拟方法研究了不同尺寸的金纳米粒子的熔化和烧结过程，发现纳米金粒子的熔点低于块体的熔点。熔化过程从表面到内部开始。开始烧结温度可以由烧结颈宽生长曲线来确定，Au纳米颗粒的最佳烧结温度范围是从起始烧结温度到熔化温度，不同尺寸颗粒的表面熔点和熔点温度与原子个数N-1/3呈线性关系。原子迁移和烧结颈生长的主要机制是晶界扩散、表面扩散或粘性流动。
The melting and sintering processes of different-sized gold nanoparticles were investigated using molecular dynamics simulation within the framework of the embedded atom method(EAM).It is found that the melting point of nanoparticles is lower than that of bulk.The melting process begins from the surface to the interior part.The onset sintering temperature can be decided by the sintering neck width growth curve,and the optimum sintering temperature range for Au nanoparticles is from the onset sintering temperature to the melting temperature.It is also found that the temperature of surface melting point and melt point for different-sized particles are linearly related to the atoms number N-1/3.The major atomic migration and sintering neck growth mechanisms are grain-boundary diffusion,surface diffusion or viscous flow.