Bulk and surface diffusion of neodymium in alpha-uranium: Ab initio calculations and kinetic Monte Carlo simulations

•A Nd interstitial is found to be intrinsically unstable in alpha-U.•The binding between the substitutional Nd and the U vacancy in strong in alpha-U.•Nd atoms migrate in bulk alpha-U via the vacancy mechanism.•Radiation can significantly accelerate the bulk diffusivity of Nd in alpha-U.•Diffusion o...

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