Empirical potential simulations of interstitial dislocation loops in uranium dioxide

Stoichiometric circular shaped interstitial dislocation loop energies are calculated in stoichiometric UO2 by empirical potential simulation. The Burgers vector directions studied are < 110 > and < 111 >. The main structural properties of each type of interstitial dislocation loop are determined, including stacking fault energy. Defect energies are compared and a maximum size for stable < 111 > dislocation loops before transition to < 110 > dislocation loops is given. A model of dislocation loop energy based on elasticity theory is then fitted on the basis of these simulation results. (C) 2016 Elsevier B. V. All rights reserved.