Anti-thermal mobility in the Σ3 [111] 60° {11 8 5} grain boundary in nickel: Mechanism and computational considerations

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• 作者：Jonathan Humberson ; Elizabeth A. Holm ; ^{eaholm@andrew.cmu.edu}
• 关键词：Grain boundary structure ; Grain boundary migration ; Facets ; Molecular dynamics (MD) ; Anti-thermal motion
• 刊名：Scripta Materialia
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：130
• 期：Complete
• 页码：1-6
• 全文大小：748 K
• 卷排序：130

文摘

Synthetic driving force molecular dynamics simulations were performed to examine anti-thermal mobility in the incoherent Σ3 [111] 60° {11 8 5} grain boundary in a model FCC metal. This boundary is faceted, and motion occurs by the movement of the {110} facets via the glide of sets of three Shockley partial dislocations. We explore several consequences of this motion mechanism, and show how additional factors must be taken into consideration when simulating this boundary.