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 theory coupled with vibration
analysis. Subsequently, the diffusion coefficient is evaluated numerically
by kinetic Monte Carlo calculations using the determined migration
barriers and jump attempt frequencies for all migration paths. Diffusion
in the [010]-direction is found to be the most unlikely until sufficiently
high temperature, while [001]-diffusion is the most dominant diffusion
direction through the whole temperature range. The isotope effect,
which is important because the beta decay of tritium produces helium-3,
is not large and approaches the classical limit as the temperature
increases. The quantum tunneling crossover temperature is computed
to be approximately 100 K for helium-3 and 86 K for helium-4, which
ensures the validity of the present calculation results over a wide
temperature range. The diffusion coefficients are obtained as
for helium-3 and
for helium-4 over a temperature range from
200 to 900 K.