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Diffusion is one among multiple reasons responsible for the micro-structural changes instigating substantial alterations in the macroscopic properties of materials. Simulating irradiation effects offers necessary insights into the production of radiation damages and their impact on different characteristics of nuclear fuels. Atomistic simulations were performed to obtain the migration energy and diffusion pre-factor of a single Xenon (Xe) substitutional as a function of percent atomic vacancies concentration in γ Uranium 10 wt% Molybdenum (γ U–10Mo). We observed a decrease and an increase in the migration energy and diffusion pre-factor respectively with an increase in the population of vacancies which proved that vacancy diffusion is a true mechanism of Xe in metals. Nudged elastic band (NEB) calculations were involved to obtain the migration energy of a self-interstitial Mo for intra- and inter-planar transitions. We observed the migration energy of Mo substantially higher than that of Xe which indicated that Xe is more mobile than Mo in bcc γ U–10Mo.

Kinetics of substitutional Xe and self-interstitial Mo in γ U–10Mo: a molecular dynamic study