Computer simulation on the interaction between vacancy and carbon impurity in α-Fe

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• 作者：Qiao Jiansheng ; Liu yongli ; Huang Yina ; Xiao Xin ; Wan Farong
• 关键词：Molecular dynamics ; Pair potential ; Vacancy ; Carbon
• 刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
• 出版年：2009
• 出版时间：15 September 2009
• 年：2009
• 卷：267
• 期：18
• 页码：3179-3181
• 全文大小：495 K

文摘

Metals possessing a bcc lattice have been considered as materials with high resistance to irradiation swelling. The aggregation of vacancies is the main reason of the swelling and the interaction of carbon atoms with vacancies affects the mechanical properties of metals. The complex of vacancy-carbon atom in α-Fe is modeled by MD method using a pair inter-atomic potential. The defect formation energy of vacancy-carbon atom complex was obtained by MD method. The stable site of carbon near a vacancy in three dimensions was discussed.