First-principles study of behaviors of point defects in Mo-14 Re alloy

Abstract

Molybdenum alloys with rhenium additions of 14 % (Mo-14 Re) are regarded as structural materials for advanced nuclear reactors. The performance of Mo-14 Re alloy under irradiation is crucial for its application. Irradiation performance is related to the behaviors of point defects produced by irradiation. The behaviors of point defects in Mo-14 Re alloy were investigated using first-principles methods in this work. Compared with the results in pure Mo alloy, the formation energy and the migration energy of vacancy in Mo-14 Re were both reduced, and the migration energy of interstitial dumbbell increased while the formation energy decreased in Mo-14 Re. In Mo-14 Re, vacancy preferred to form and diffuse faster in Re-enriched environment. Knowing the number of Re atoms in the 1NN (first nearest neighbor) shell of the vacancy and saddle point, the vacancy formation energy and migration energy can be estimated. Since the interstitial atom has a certain orientation, the distribution of the atoms around it is anisotropic. To estimate the interstitial formation energy, it was necessary to count the number of Re atoms at the tensile and compressive sites at the 1NN shell around the interstitial. The interstitial motion was three-dimensional (3D) in Mo-14 Re. At 1200 K, the diffusion coefficient of Re atom was a little higher than that of Mo atom, which could lead to the segregation of Re atoms at defect sinks and the formation of Re-enriched phase. It is possible to investigate the longer-term evolution of microstructure using cluster dynamics (CD) or kinetic monte carlo (KMC) techniques based on these results.