Stability of vacancy and interstitial dislocation loops in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg"><mml:mi>?</mml:mi></mml:math>-zirconium: atomistic calculations and continuum modelling

We combine atomistic calculations and continuum laws to model irradiation-induced vacancy interstitial dislocation loops in ?-zirconium. A comprehensive set of Burgers vectors/stacking sequences the prismatic basal planes, sizes accessible experiments, are studied by Molecular Statics (MS) simulations. Their formation energies structural details determined using two different interatomic potentials for ?-Zr, considering hexagonal circular shapes. Dynamics annealing then validates envisioned potential energy landscape. Finally, modelling hybridly calibrated on MS results ab initio data indicate that coexistence ?a? is supported stability arguments. also establish limitations such an approach quantitative predictions.