On the radiation-induced segregation: Contribution of interstitial mechanism in Fe–Cr alloys

In this work, we perform molecular dynamics simulations to study the diffusion characteristics of a self-interstitial atom (SIA) in BCC Fe–Cr alloys and corresponding mass transport of Fe and Cr atoms via SIA migration mechanism. The calculations have been performed in the temperature range 600–1000 K in the alloys with Cr content 5–25 at.%, which is relevant for ferritic/martensitic steels. The results of atomistic simulations have been applied to evaluate the contribution of SIA diffusion mechanism to radiation-induced segregation (RIS) phenomenon. An original treatment is proposed in this work to account for the contribution from both vacancy and SIA mechanisms to RIS at sinks for point defects in multi-component system. By combining available experimental data on diffusion of Fe and Cr via vacancy mechanism with the results of MD simulations for SIAs, we demonstrate that enrichment of sinks by Cr atoms is possible in the Fe–Cr alloys containing less than 13% Cr. This result is discussed in the light of available experimental data on the RIS in Fe–Cr alloys and ferritic/martensitic steels. It is predicted that the degree of the Cr enrichment goes up with decreasing Cr content in the alloy and irradiation temperature.