物理学报2009，Vol.58Issue(z1)：40-46,7.
熔融Cu55团簇在铜块体中凝固过程的分子动力学模拟
Molecular dynamics simulations of a molten Cu55 cluster embedded in face-centred cubic bulk during solidification
摘要
Abstract
The structural evolution of a molten Cu55 cluster embedded in face-centred cubic (FCC) bulk is simulated by molecular dynamics method based on the embedded-atom method potential through mean square displacement, pair analysis indices, and the average energy of atoms. The simulated results show that final structure of the embedded Cu55 cluster mainly presents local FCC structure at the quenching temperatures. During solidification, the atoms continuously interchange their positions, and the rearrangement of atom positions is sensitive to the temperature change. As the quenching temperature increases, diffusion abilities of the atoms increase. At 100-500 K, the formed FCC structures are stable, whereas at 700-1100 K, the local structures of the clusters fluctuate with time step increasing.关键词
团簇/分子动力学/计算机模拟/凝固Key words
cluster/molecular dynamics/computer simulation/solidification分类
数理科学引用本文复制引用
徐送宁,张林,张彩碚,祁阳..熔融Cu55团簇在铜块体中凝固过程的分子动力学模拟[J].物理学报,2009,58(z1):40-46,7.基金项目
国家自然科学基金(批准号:50572013)和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 National Natural Science Foundation of China (Grant No. 50572013) and the State Key Development Program for Basic Research of China (Grant No. G2006CB605103). （批准号:50572013）
