中国物理B ›› 2007, Vol. 16 ›› Issue (1): 77-82.doi: 10.1088/1009-1963/16/1/014
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
张林, 张彩碚, 祁阳
Zhang Lin(张林), Zhang Cai-Bei(张彩碚)† , and Qi Yang(祁阳)
摘要: The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method (EAM) potential. By decomposing the peaks of the radial distribution functions (RDFs) according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.
中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))