Identifying self-interstitials of bcc and fcc crystals in molecular dynamics

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• 作者：S. Bukkuru^a ; ^{srinivasaraobukkuru@gmail.com} ; U. Bhardwaj^b ; ^{haptork@gmail.com} ; M. Warrier^b ; ^{manoj.warrier@gmail.com} ; A.D.P. Rao^a ; ^{adp_rao_99@yahoo.com} ; M.C. Valsakumar^c ; ^{mc.valsakumar@gmail.com}
• 关键词：Point defect ; Self-interstitial ; Molecular dynamics (MD) ; Max-space clustering (MSC) ; Nearest neighbor sphere (NNS) ; Effective sphere (ES) ; Fcc ; Bcc ; Cut-off
• 刊名：Journal of Nuclear Materials
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：484
• 期：Complete
• 页码：258-269
• 全文大小：1915 K
• 卷排序：484

文摘

Max-Space Clustering (MSC) method is developed to identify interstitials in crystals. MSC provides a structured way to identify the temperature dependent cut-off radius. It is compared with widely used sphere methods and found to be better. MSC coupled with graph tree optimization can be used to obtain diffusion trajectory. Cascade simulations of Fe, W are carried out and results are compared with various methods.