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Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

Mikael Christensen, Walter Wolf, Clive Freeman, Erich Wimmer, RB Adamson, L Hallstadius, PE Cantonwine, EV Mader
Journal of Nuclear Materials 460: 82–96.(2015)
doi: 
10.1016/j.jnucmat.2015.02.013

Diffusion of point defects, nucleation of dislocation loops, and the associated dimensional changes of pure and H-loaded hcp-Zr have been investigated by a combination of ab initio calculations and classical simulations. Vacancy diffusion is computed to be anisotropic with Dvac,basal = 8.6