Understanding the role of Fe, Cr and Ni in Zircaloy-2 with special focus on the role of Ni on hydrogen pickup
File(s)
Accepted version
Author(s)
Than, YR
Grimes, RW
Bell, BDC
Wenman, MR
Type
Journal Article
Abstract
Ni as an alloying addition in Zircaloy leads to an increase in hydrogen pick-up fraction. Atomic scale simulations of tetragonal ZrO2, based on density functional theory, are used to identify a possible mechanism for this observation. First, defect formation energies associated with Ni but also Fe and Cr are used to predict relative defect cluster and defect charge concentrations using Brouwer diagrams. At low oxygen partial pressures (), expected in the vicinity of the oxide metal interface, a cluster consisting of an oxygen vacancy adjacent to a charge neutral Ni0 atom is identified as the most populous cluster. Further simulations show that a hydrogen molecule will dissociate in the vicinity of this cluster. No other cluster is both sufficiently populous and acts in this way. This differentiates Ni from the other alloying elements.
Date Issued
2020-03
Date Acceptance
2019-12-10
Citation
Journal of Nuclear Materials, 2020, 530, pp.1-7
ISSN
0022-3115
Publisher
Elsevier
Start Page
1
End Page
7
Journal / Book Title
Journal of Nuclear Materials
Volume
530
Copyright Statement
© 2019 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Engineering & Physical Science Research Council (E
Identifier
https://www.sciencedirect.com/science/article/pii/S002231151931222X?via%3Dihub
Grant Number
PO 2073974
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Nuclear Science & Technology
Materials Science
NEAR-EDGE SPECTROSCOPY
POPULATION ANALYSIS
CORROSION BEHAVIOR
OXIDATION BEHAVIOR
ALLOYING ELEMENTS
ZIRCONIUM ALLOYS
OXIDE LAYERS
ABSORPTION
NICKEL
WATER
Energy
0912 Materials Engineering
Publication Status
Published
Article Number
151956
Date Publish Online
2019-12-14