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Molecular dynamics simulation on the grain boundary embrittlement of iron crystal

分子動力学法による鉄の粒界脆化シミュレーション

蕪木 英雄; 門吉 朋子; 板倉 充洋  ; 山口 正剛   

Kaburaki, Hideo; Kadoyoshi, Tomoko; Itakura, Mitsuhiro; Yamaguchi, Masatake

Many single crystal metals and intermetallics intrinsically exhibit brittle-to-ductile transition (BDT). These materials are generally brittle at low temperatures and become ductile as the temperature rises. However, the atomistic picture of the transition and embrittlement process is not precisely known. We have carried out molecular dynamics fracture simulations to show microscopic behavior of atomistic bonding and dislocations over the BDT region, with a particular emphasis on the strain rate. We have employed a system of approximately half a million iron atoms with a microcrack in the center region connecting a grain boundary or a cleavage plane. We have found from the molecular dynamics results using the system of one grain boundary with a microcrack that a clear BDT occurs in the higher temperature region of approximately 1000K.

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