关键词: Cu-Co团簇/
偏析/
分子动力学
English Abstract
Dynamics simulation on the segregations of Cu induced Co-based cluster structures and their properties
Sun Ling-Tao1,Guo Chao-Zhong1,2,
Xiao Xu-Yang1
1.Research Institute for New Materials Technology, Chongqing University of Arts and Sciences, Chongqing 402160, China;
2.School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant No. 21573030), the Basic and Frontier Research Program of Chongqing Municipality, China (Grant Nos. cstc2015jcyjA50032, cstc2014jcyjA50038), the Scientific and Technological Research Program of Chongqing Municipal Education Commission, China (Grant No. KJ1501118), the Chongqing Key Laboratory of Micro/Nano Materials Engineering and Technology, China (Grant No. KFJJ1404), the Scientific Research Project of Chongqing University of Arts and Science, China (Grant No. Y2015XC23), and the Talent Introduction Project (Grant No. R2014CJ02) of Chongqing University of Arts and Sciences, China.Received Date:13 October 2015
Accepted Date:12 April 2016
Published Online:05 June 2016
Abstract:The structure and thermodynamic properties of Cu-Co alloy cluster with Cu atoms distributed in inner layer and outer surface of Co cluster are investigated by the molecular dynamics simulation combining with an embedded atom potential method. The results demonstrate that there are huge differences in structure, energy and melting point between the inner layer and outer surface of Co clusters due to various doping layers comprised of the same number of Cu atoms. The different doping positions of Cu atoms in Co cluster make atoms shift towards lower energy state. However, after relative movement, the supplementary deposition of subsequent atoms leads to the relatively non-diffusive phase transformation of cluster structure. The segregations of Cu atoms from inner layer to outer surface of Co cluster are the main reason for the enormous difference in melting point between the inner layer and outer surface of Co clusters with the same percentage of Cu atoms.
Keywords: Cu-Co cluster/
segregation/
molecular dynamics
