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First-principles study on the grain boundary embrittlement of metals by solute segregation, 1; Iron(Fe)-Solute(B, C, P, and S) systems

Yamaguchi, Masatake  

The microscopic mechanism of grain boundary embrittlement in metals by solute segregation has been not well understood for many years. From first-principles calculations, we show here that the calculated cohesive energy (= surface energy - grain boundary energy) of bcc Fe $$Sigma$$3(111) symmetrical tilt grain boundary is reduced by the segregation of sulfur and phosphorous, while it is increased by the segregation of boron and carbon. The rate of the decrease/increase in the cohesive energy was excellently proportional to the experimental shift in the ductile-to-brittle transition temperature of high-purity iron with increasing segregation. It indicates that the change in the cohesive energy of grain boundary plays a key role in the grain boundary embrittlement.

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Category:Materials Science, Multidisciplinary

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