Material degradation simulation using first principles calculations and molecular dynamics

Suzudo, Tomoaki   ; Yabuuchi, Kiyohiro*

We conducted a series of numerical studies for the fusion materials degradation by using the Helios computer system. We used the first principles method for grain boundary segregation/embrittlement of bcc iron and rhenium/osmium migration in tungsten, and molecular dynamics methods were used for the modeling of material hardening due to phase separation and void nucleation in steels.