Effect of zinc-doping on tensile strength of Σ5 bcc Fe symmetric tilt grain boundary

Computational Materials Science(2020)

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Abstract
•LMIE mechanism of galvanized steel on hot tensile process was investigated by FPCTT.•Zn doped at GB leaded to expansion of chemical bonds, thus weakening bond strength.•The Fe (2)–Fe (−2) bond which maintained the tensile strength of GB was identified by the d-state electron of atoms.•The reduction of the Fe (2)–Fe (−2) bond strength after zinc-doped was indicated by the accumulated charge.
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FPCTT,Σ5 [1 0 0] 36.8° bcc Fe STGB,Liquid zinc induced embrittlement
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