The Effect of alloying element on hydrogen solubility of Fe-Cr-Ni alloys; First-principles calculation of the anergy effect of Cr, Ni atoms on hydrogen absorption energy

Moriyama, Junichiro*; Yamaguchi, Masatake   ; Takakuwa, Osamu*

It has recently been shown experimentally that Cr and Ni have the effect of increasing the hydrogen solubility in Fe-Cr-Ni alloys, and that alloys with high Cr/Ni ratios exhibit high hydrogen solubility characteristics. The first-principles calculations have revealed that the increase of solid solution hydrogen concentration by Cr and Ni is caused by the decrease of hydrogen dissolution energy near Cr and Ni atoms. On the other hand, there are few studies on the interaction between the effects of Cr and Ni on the solubility properties of hydrogen, respectively. In this study, this interaction was evaluated using first-principles calculations.