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Relaxation and movement of point defect clusters in copper by molecular dynamics simulation
Authors:Y Shimomura  R Nishiguchi  T Diaz De La Rubia  M W Guinan
Institution:1. Applied Physics and Chemistry , Faculty of Engineering, Hiroshima University, Kagamiyama , Higashi-Hiroshima, 724, Japan;2. Lawrence Livermore National Laboratory , Livermore, California, 94550, U.S.A.
Abstract:Abstract

The structures of point defect clusters of both interstitial and vacancy type were examined by computer simulation using molecular dynamics and molecular statics with the DYNAMO code (Daw, Foiles and Baskes 6]). The code implements an isotropic potential of embedded atom method (EAM) developed by Daw and Baskes 5]. Interstitial clusters relax to either the immobile mixture of <100> dumbbell and bcc interstitials or a mobile platelet of parallel <110> interstitials. The latter cluster moves along <110> directions. A tri-vacancy relaxes to an un-collapsed stacking fault tetrahedron (sft) of Damask-Dienes type (3v-sft) containing a central atom that vibrates with a large amplitude. A hexa-vacancy relaxes to a stacking fault tetrahedron the structure of which fluctuates between a sft and void. Larger vacancy clusters are stable as a combination of sft and 3v-sft. In these vacancy clusters, atoms show significant vibration with large amplitude. Voids form only with the inclusion of gas-atoms into vacancy clusters.
Keywords:vacancy and interstitial  point defect clusters  copper  structural relaxation  MD simulation  EAM potential
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