Rate theory modeling of irradiation-induced phosphorus segregation in FCC nickel using first principles calculations

Ebihara, Kenichi   ; Yamaguchi, Masatake   ; Kaburaki, Hideo; Nishiyama, Yutaka 

We report the simulation result of phosphorus segregation under ion irradiation using the rate theory model incorporating the results of first principles calculations. According to our recent results of first principles calculations, we found that the vacancy mechanism dominates phosphorus transport in ion-irradiated nickel rather than the interstitial mechanism and that atomic kinetics of the interstitial mechanism differs from that previously reported. By modifying the rate theory model of Murphy and Perks according to these considerations and adjusting the simulation parameters, we can obtain the phosphorus distribution that is much closer to experimental results rather than their report.