Role of water on the stability of oxygen vacancies in ZrO2: An ab initio based study. - Archive ouverte HAL
Article Dans Une Revue Journal of Nuclear Materials Année : 2012

Role of water on the stability of oxygen vacancies in ZrO2: An ab initio based study.

Résumé

We present a method for calculating the hydrogen effect on the stability of oxygen vacancies in ZrO2 oxide in water. That method combines conventional electrodic and thermodynamic descriptions of electrochemistry with detailed first-principles calculations to take into account the ionic character of water. This allows identifying microscopic mechanisms that occur around the corrosion potential. At pH = 7 (the most often experimental conditions), we find that VO-nH complex defects, where n is the number of hydrogen atoms trapped in an oxygen vacancy, are particularly stable emphasizing the major role that hydrogen could play in the oxidation kinetics of zirconium alloys observed in water.

Domaines

Matériaux

Dates et versions

hal-00781304 , version 1 (25-01-2013)

Identifiants

Citer

B. Malki, O. Le Bacq, A. Pasturel. Role of water on the stability of oxygen vacancies in ZrO2: An ab initio based study.. Journal of Nuclear Materials, 2012, 429 (1-3), pp.173-176. ⟨10.1016/j.jnucmat.2012.05.030⟩. ⟨hal-00781304⟩
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