Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe–Cu–Ni ternary alloys by molecular dynamics simulation

In the present work, the effects of Ni atoms and vacancy concentrations （0.1%, 0.5%, 1.0%） on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics （MD） simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%, thereby explaining the embrittlement for reactor pressure vessel （RPV） steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.