Abstract 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.
Received: 31 March 2006
Revised: 24 July 2006
Accepted manuscript online:
PACS:
61.46.Bc
(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
(Channeling phenomena (blocking, energy loss, etc.) ?)
Fund: Project supported by the
National Natural Science Foundation of China (Grant No 50572013) and
the National Basic Research Program of China (Grant No 2006CB605103).
Cite this article:
Zhang Lin(张林), Zhang Cai-Bei(张彩碚), and Qi Yang(祁阳) Local structure changes of Cu55 cluster during heating 2007 Chinese Physics 16 77
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