First-principles study of Re in BCC-Mo: Diffusion behavior and interaction with point defects

Abstract

Due to their some beneficial properties, molybdenum-based alloys, such as Mo-Re alloys, are recognized as potential structural materials for nuclear power reactors. Irradiation induced precipitation of rhenium (Re) atoms causes hardening and embrittlement of Mo-Re alloys, restricting their application. The interaction of rhenium (Re) atoms with point defects (PDs), as well as the diffusion behavior of Re atoms in BCC-Mo (Body Center Cubic-molybdenum), were investigated using first-principles methods. The results revealed that Re atoms exhibited high binding energies with both vacancy (Vac) and interstitial dumbbells. Furthermore, the binding energies increased with the number of Re atoms. The binding energies of Re with self-interstitial dumbbell (SIA, ie., Mo-Mo) and mixed interstitial dumbbell (Mo-Re) were quite close to. Due to the high exchange barrier between Vac and Re, the diffusion of rhenium through the vacancy-drag mechanism was difficult. Due to the low migration and rotation barrier of Mo-Re mixed interstitial dumbbell, the diffusion of Re atoms in Mo was dominated by the interstitial-mediated mechanism. From the perspective of diffusion dynamics, only interstitial dumbbells can promote the aggregation of Re atoms. By comparing the binding energy of interstitial dumbbell with interstitial dumbbell and interstitial dumbbell with Re atoms, pairs of Mo-Re interstitial dumbbell was suggested to be the nucleation sites to attract more interstitial dumbbells, thereby promoting the precipitation of Re clusters. It was because they had high binding energy and were difficult to decompose once combined.