Cu偏析诱导Co团簇结构及性质异常的动力学模拟∗
Dynamics simulation on the segregations of Cu induced Co-based cluster structures and their prop erties
摘要
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.关键词
Cu-Co团簇/偏析/分子动力学Key words
Cu-Co cluster/segregation/molecular dynamics引用本文复制引用
孙凌涛,郭朝中,肖绪洋..Cu偏析诱导Co团簇结构及性质异常的动力学模拟∗[J].物理学报,2016,65(12):123601-1-123601-6,6.基金项目
国家自然科学基金(批准号:21573030)、重庆市基础与前沿研究计划一般项目(批准号：cstc2015jcyjA50032, cstc2014jcyjA50038)、重庆市教委科学技术研究项目(批准号：KJ1501118)、重庆市高校微纳米材料工程与技术重点实验室度开放课题(批准号：KFJJ1404)、重庆文理学院一般项目(批准号：Y2015XC23)和重庆文理学院引进人才项目(批准号:R2014CJ02)资助的课题.@@@@* 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 of Chongqing University of Arts and Sciences, China (Grant No. R2014CJ02) （批准号:21573030）
