STABILITY AND MOBILITY OF SELF-INTERSTITIAL ATOMS AND THEIR CLUSTERS IN Fe-Cr ALLOYS: AN ATOMIC-LEVEL STUDY

摘要

We used DFT calculations and a recently developed empirical potential for Fed to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations The obtained results provide quantitative estimates of this effect for different FeCr compositions.