Molecular dynamics simulation of kink in 〈100〉 edge dislocation in body centred cubic iron  

作　　者：CHEN LiQun1,2,WANG ChongYu2,3,4 & YU Tao2 1 College of Sciences,Central South University of Forestry & Technology,Changsha 410004,China 2 Central Iron and Steel Research Institute,Beijing 100081,China 3 Department of Physics,Tsinghua University,Beijing 100084,China 4 International Center for Materials Physics,Chinese Academy of Sciences,Shenyang 110016,China 

出　　处：《Chinese Science Bulletin》2007年第16期2291-2296,共6页

基　　金：Supported by "973" Project from the Ministry of Science and Technology of China (Grant No. 2006CB605102);the National Natural Science Foundation of China (Grant No. 90306016)

摘　　要：Using the molecular dynamics method,we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies,migration energies and widths of the kinks in different types of EDs are calculated. The results show that formation and migration of the kink in the 〈100〉{010} edge dislocation are difficult. The 〈100〉{011} edge dislocation moves primarily through kink nucleation,rather than kink migration.Using the molecular dynamics method, we have constructed two kink models corresponding to the （100）{010} and （100）{011} edge dislocations （EDs） in body centred cubic （bcc） Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies, migration energies and widths of the kinks in different types of EOs are calculated. The results show that formation and migration of the kink in the （100）{010} edge dislocation are difficult. The （100）{011} edge dislocation moves primarily through kink nucleation, rather than kink migration.

关 键 词：分子动力学 边缘位移 铁 纽结结构 

分 类 号：R318.0[医药卫生—生物医学工程]