Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water
Artikel i vetenskaplig tidskrift, 2017

A comprehensive first principles understanding of the oxidation of zirconium alloys by water was reiterated. Two channels were taken to jointly constitute to the oxidation process: one according to classical oxidation theory involving hydrogen evolution and the second reflected by inwards transport of protons causing hydrogen pick-up. The two were associated with charged and uncharged oxygen vacancies, respectively. The purpose of the present study was to clarify the nature of the effective anode during oxidation of zirconium as to the detailed role of the metal. Oxygen dissolution in the alloy resulted in a “pre-anodic” property associated with the formation of oxygen vacancy VO in the oxide, i.e., preceding VO2+/2e− separation. Atomistic perspective on the metal/oxide interface before nucleation of VO was provided. The rapid convergence of the model interface to bulk properties in spite of the local structural variability provided new insight as to the nature of an amorphous metal/oxide interface.

Zirconium oxidation

Oxygen mobility

Anode process

Theory from first principles


Mikaela Lindgren

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Itai Panas

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Oxidation of Metals

0030-770X (ISSN) 1573-4889 (eISSN)

Vol. 87 355-365


Oorganisk kemi


Teoretisk kemi



Hållbar utveckling

Innovation och entreprenörskap


Nanovetenskap och nanoteknik

Building Futures




C3SE (Chalmers Centre for Computational Science and Engineering)