DFT, MD, BCA, KMC and rate equation modelling of H buildup in fusion plasma-facing W material

Kai Nordlund

University of Helsinki, Department of Physics, Helsinki, Finland

The main divertor material in the fusion reactor ITER will be W. During operation, it will be continuously bombarded by a very high flux of D and T ions from the fusion plasma. As T is radioactive, it is crucial to understand the buildup and retention properties of D and T in W. We are carrying out a multiscale modelling effort where DFT is used to determine the trapping and detrapping coefficients of D in defects in W, MD and BCA to calculate the penetration depths, lattice KMC to understand the divacancy mobility properties, and rate equations to model the diffusion of D under experimental annealing conditions. The rate equation results show very good agreement with experiments on D migration, and determine that the majority of D is in monovacancies after implantation at keV energies.

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