An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys

Abstract

• Vacancy and self-interstitial formation energies were calculated in γ U and γ U-Mo. • Self-diffusion and interdiffusion coefficients in γ U- x Mo ( x = 7 , 10, 12 wt.%) were calculated. • Results can be used as input parameters in mesoscale and engineering scale fuel modeling. Uranium-molybdenum (U-Mo) alloys are promising candidates for high-performance research and test reactors, as well as fast reactors. The metastable γ phase, which shows acceptable irradiation performance, is retained by alloying U with Mo with specific quenching conditions. Point defects contribute to the atomic diffusion process, defect clustering, creep, irradiation hardening, and swelling of nuclear fuels, all of which play a role in fuel performance. In this work, properties of point defects in γ U and γ U- x Mo ( x = 7, 10, 12 wt. % ) were investigated. Vacancy and self-interstitial formation energies in γ U and γ U- x Mo were calculated with molecular dynamics (MD) simulations using an embedded atom method interatomic potential for the U-Mo system. Formation energies of point defects were calculated in the temperature range between 400 K and 1200 K. The vacancy formation energy was higher than the self-interstitial formation energy in both γ U and γ U- x Mo in the evaluated temperature range, which supports the previous results obtained via first-principles calculations and MD simulations. In γ U- x Mo, the vacancy formation energy decreased with increasing Mo content, whereas the self-interstitial formation energy increased with increasing Mo content in the temperature range of 400 K to 1200 K. The self-diffusion and interdiffusion coefficients were also determined in γ U- x Mo as a function of temperature. Diffusion of U and Mo atoms in γ U- x Mo were negligible below 800 K. The self-diffusion and interdiffusion coefficients decreased with increasing Mo concentration, which qualitatively agreed with the previous experimental observations. Point defect formation energies, self-diffusion coefficients, and interdiffusion coefficients in γ U- x Mo calculated in the present work can be used as input parameters in mesoscale and engineering scale fuel performance modeling.