Ab initio study of hydrogen related defect in ZrO(2): Consequences on dry and aqueous oxidation. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Nuclear Materials Année : 2011

Ab initio study of hydrogen related defect in ZrO(2): Consequences on dry and aqueous oxidation.

Résumé

Zirconium alloys are used as fuel cladding in nuclear reactors, where they are subject to corrosion. In this article, based on first-principles calculations, we examine the effect of hydrogenation on the thermodynamic stability of various defects in ZrO(2) oxide in dry and aqueous environments. We found a defect complex consisting of an oxygen vacancy and a hydrogen atom, V(O-H), to be particularly stable for a wide range of Fermi levels for all the environmental conditions tested. We suggest that this V(O-H) complex may be responsible for the increase in the kinetics of oxidation of zirconium alloys frequently observed in aqueous environments. (C) 2011 Elsevier B.V. All rights reserved.

Domaines

Matériaux

Dates et versions

hal-00664180 , version 1 (29-01-2012)

Identifiants

Citer

B. Malki, O. Le Bacq, A. Pasturel. Ab initio study of hydrogen related defect in ZrO(2): Consequences on dry and aqueous oxidation.. Journal of Nuclear Materials, 2011, 416 (3), pp.362-368. ⟨10.1016/j.jnucmat.2011.06.038⟩. ⟨hal-00664180⟩
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