Analytic expressions for hydrogen diffusion and retention in multi-occupancy traps (monovacancies and voids) in tungsten and vanadium are validated against molecular dynamics simulations with no fitted parameters, showing superiority over single-occupancy trap models.
Furthermore, gas atoms on one surface site may have a different binding energy to those on a different site, as shown by Hou et al [39]
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Multiscale modelling of diffusion and retention of hydrogen in multi-occupancy traps in irradiated bcc metals
Analytic expressions for hydrogen diffusion and retention in multi-occupancy traps (monovacancies and voids) in tungsten and vanadium are validated against molecular dynamics simulations with no fitted parameters, showing superiority over single-occupancy trap models.