Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water
Journal article, 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

Author

Mikaela Lindgren

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Itai Panas

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Oxidation of Metals

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

Vol. 87 3-4 355-365

Subject Categories

Inorganic Chemistry

Materials Chemistry

Theoretical Chemistry

Corrosion Engineering

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Building Futures (2010-2018)

Energy

Materials Science

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1007/s11085-016-9695-z

More information

Created

10/8/2017