Modeling the Freezing of Molten Copper Nanoclusters : The Effect of Quenching Temperature and Cluster Size
Modeling the Freezing of Molten Copper Nanoclusters : The Effect of Quenching Temperature and Cluster Size
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DOI：
10.7566/jpsj.82.054601
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发表时间：
2013-04
影响因子：
1.7
通讯作者：
Lin Zhang;Q. Fan
中科院分区：
文献类型：
--
作者：
Lin Zhang;Q. Fan
利用分子动力学模拟研究了Cu团簇在猝灭过程中的结构变化。结果表明，淬火温度对原子运动和团簇结构的形成有很大的影响。模拟结果建立了以下途径的结构变化，通过使用均方位移（MSD），对分析（PA）技术，对分布函数（PDF）以及原子包装。随着淬灭温度的降低，更多的原子被束缚到由相邻原子形成的笼中。随着原子间位置的不断交换，团簇的局部结构也发生了变化。团簇结构的情况下，在这些淬火温度是大大不同的增加团簇的大小。原子的扩散行为有助于形成稳定的二十面体结构。过低的淬火温度限制了小的局部结构的生长。
Molecular dynamics simulations have been conducted to study structural changes of Cu clusters during quenching processes. It is shown that quenching temperature greatly affects atom motions and structural formation of these clusters. Simulation results establish the following pathway of the structural changes by using mean square displacements (MSDs), a pair analysis (PA) technique, pair distribution functions (PDFs) as well as atom packing. With decreasing the quenching temperature, more atoms are bound into the cages formed by their neighbor atoms. Accompanying with continuous interchange positions among atoms, local structures of the clusters are changed. The scenario of cluster structures at these quenching temperatures is greatly different on increasing the cluster size. Atom diffusive behavior is helpful to form the stable icosahedral structures. Too low quenching temperature limits growth of small local structures.