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Using density-functional theory calculations we study the embrittling behaviour of liquid Zn in the Σ3[111]60° and the Σ5[100]36.8° symmetric tilt grain boundaries in bcc iron (ferrite). Investigating Zn induced changes in energetics of the grain boundaries and their associated free surfaces we utilise both a canonical and a grand-canonical thermodynamic model to discuss the embrittling behaviour...
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