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)

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