Quantitative estimation method of the effect of segregated solute on hydrogen-enhanced decohesion at a grain boundary

Yamaguchi, Masatake   ; Ebihara, Kenichi   ; Itakura, Mitsuhiro  ; Tsuru, Tomohito   

Reduction of grain boundary cohesive energy by hydrogen has been considered as one of the candidate causes of grain boundary fracture in steels and aluminum alloys. Recently, the effects of grain boundary segregation elements have been investigated by first-principles calculations, but there are few studies that quantitatively estimate the grain boundary cohesive energy. In this study, we describe a quantitative evaluation method using first-principles calculation results and show some examples of experimental calculations.