Refine your search:     
Report No.

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.



- Accesses




Category:Materials Science, Multidisciplinary



[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.