Point defects in uranium dioxide

T. Petit Commissariat à lÉnergie Atomique Grenoble, Direction des Réacteurs Nucléaires, Departement de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble, Cedex, 9, France

C. Lemaignan Commissariat à lÉnergie Atomique Grenoble, Direction des Réacteurs Nucléaires, Departement de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble, Cedex, 9, France

F. Jollet Commissariat à l'Énergie Atomique Saclay, Direction des Sciences de la Matiére, DRECAM, SRSIM, 91191 Gif sur, Yvette, Cedex, France

B. Bigot Ecole Normale Supérieure de Lyon, Laboratoire de Chimie Théorique, 46 Allée d'Italie, 69364, Lyon, Cedex, 07, France

A. Pasturel CNRS, Laboratoire de Physique et Modelisation des Milieux Condensés, Maison des Magistères, BP 166, 38042, Grenoble, Cedex, 9, France

Abstract

Formation energies of oxygen and uranium vacancies, interstitials and Frenkel pairs as well as Schottky trio defect energies in uranium dioxide are calculated by means of the linear muffin-tin orbital supercell method in the atomic sphere approximation. These ab initio results are in qualitative agreement with experiment and they confirm previous calculations based on semiempirical interaction models. Nevertheless, the gap between some experimental and theoretical values is still not resolved.

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Point defects in uranium dioxide

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Point defects in uranium dioxide

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