Molecular dynamics study of deformation and fracture of Bi-segregated copper bicrystals |
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| Authors: | Zhou Fuxin Peng Bayi Wu Xijun Tang Qiheng |
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| Institution: | (1) Lab for Non-Linear Mechanics of Continuous Media, Institute of Mechanics, Chinese Academy of Sciences, 100080 Beijing, China;(2) Institute of Solid State Physics, Chinese Academy of Sciences, 230031 Hefei, China |
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| Abstract: | The microprocesses of deformation and fracture of Bi-segregated copper bicrystals Σ33 (
) 58.99°, Σ11 (
) 50.48° and Σ9 (
) 38.94° have been simulated by molecular dynamics in order to study the relationship between the grain boundary embrittlement
(GBE) and grain boundary (GB) structure. It is shown that GBE is related to the segregated concentration and distribution
of Bi atoms, while Bi segregation is related to the GB structure. Due to their different structures, the bicrystals Σ33, Σ11
and Σ9 show an increasing propensity for Bi segregated concentration. So under the action of external force, Σ33, Σ11 and
Σ9 show transgranular ductile, intergranular tearing and intergranular brittle fracture modes, respectively.
The subject supported by the Chinese Academy of Sciences and National Natural Science Foundation of China |
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| Keywords: | molecular dynamics grain boundary embrittlement empiricalN-body potential |
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