Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides
Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3).The simulations reveal that the T permeability is low in WO2, intermediate in W, and relatively high read more in WO3.Diffusion of T is slowes