2021
DOI: 10.1021/acs.jpcc.1c04053
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First-Principles Calculations of the Diffusivity of Interstitial Helium in Alpha-U Considering Anisotropy, Isotope Effects, and Quantum Effects

Abstract: The interstitial migration of helium in alpha-U, which is planned to be used as a tritium storage material for nuclear fusion reactors and as a metallic fuel for advanced nuclear reactors, is studied by first-principles calculations. First, all migration paths are identified using the nudged elastic band method, and the migration barrier is determined for each path considering the thermal expansion of the lattice. In addition, the jump attempt frequencies are determined by applying harmonic transition state th… Show more

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