物理学报2009，Vol.58Issue(z1)：58-66,9.
小尺寸铜团簇冷却与并合过程中结构变化的原子尺度研究
Structural changes during freezing and coalescing of small sized clusters on atomic scale
摘要
Abstract
Structural changes of three molten CuN(N=57,58,59) clusters during freezing and two Cu55 clusters with perfect icosahedral geometries in the coalescence processing at 300 K are investigated by molecular dynamics simulations based on the embedded atom method. Simulation results show that both freezing and coalescing processes have distinct stages. There exist great differences in atomic movement and microstructure change among the three CuN(N=57,58,59) clusters during freezing, which result in the different patterns of atomic packing in the three clusters. Of the three clusters, the ordered degree of the Cu59 cluster is the lowest. Initially structural changes of the two Cu55 cluster during coalescence result from large position displacements of atoms due to the deformation, then the atomic diffusion plays a mainly role in changing structure. The atoms far from the contact region between the two clusters can remain their origin structures.关键词
团簇/分子动力学/计算机模拟/表面Key words
cluster/molecular dynamics/computer simulation/surface分类
数理科学引用本文复制引用
张林,徐送宁,李蔚,孙海霞,张彩碚..小尺寸铜团簇冷却与并合过程中结构变化的原子尺度研究[J].物理学报,2009,58(z1):58-66,9.基金项目
国家重点基础研究发展计划(批准号:G2006CB605103)资助的课题.Project supported by the State Key Development Program for Basic Research of China (Grant No. G2006CB605103). （批准号:G2006CB605103）
