Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Atomistic modelling of iodine-oxygen interactions in strained sub-oxides of zirconium

Tools
- Tools
+ Tools

Podgurschi, V., King, D. J. M., Smutna, J., Kermode, James R. and Wenman, M. R. (2022) Atomistic modelling of iodine-oxygen interactions in strained sub-oxides of zirconium. Journal of Nuclear Materials, 558 . 153394. doi:10.1016/j.jnucmat.2021.153394

[img] PDF
WRAP-atomistic-modelling-iodine-oxygen-interactions-strained-sub-oxides-zirconium-Kermode-2021.pdf - Accepted Version
Embargoed item. Restricted access to Repository staff only until 6 November 2022. Contact author directly, specifying your specific needs. - Requires a PDF viewer.
Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0.

Download (3218Kb)
Official URL: https://doi.org/10.1016/j.jnucmat.2021.153394

Request Changes to record.

Abstract

In water reactors, iodine stress corrosion cracking is considered the cause of pellet-cladding interaction failures, but the mechanism and chemistry are debated and the protective effect of oxygen is not understood. Density functional theory calculations were used to investigate the interaction of iodine and oxygen with bulk and surface Zr under applied hydrostatic strain (-2 % to +3 %) to simulate crack tip conditions in Zr to ZrO, using a variety of intermediate suboxides (ZrO, ZrO, ZrO and ZrO). The formation energy of an iodine octahedral interstitial in Zr was found to decrease with increasing hydrostatic strain, whilst the energy of an iodine substitutional defect was found to be relatively insensitive to strain. As the oxygen content increased, the formation energy of an iodine interstitial increased from 1.03 eV to 8.61 eV supporting the idea that oxygen has a protective effect. At the same time, a +3 % tensile hydrostatic strain caused the iodine interstitial formation energy to decrease more in structures with higher oxygen content: 4.56 eV decrease in ZrO compared to 1.47 eV decrease for pure Zr. Comparison of the substitutional and interstitial energies of iodine, to the adsorption energy of iodine, in the presence of oxygen, shows the substitutional energy of iodine onto a Zr site is more favourable for all strains and even interstitial iodine is favourable between strains of +1-5%. Although substitutional defects are preferred to octahedral interstitial defects, in the ordered suboxides, a 3 % tensile strain significantly narrows the energy gap and higher strains could cause interstitial defects to form.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
T Technology > TA Engineering (General). Civil engineering (General)
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science > Engineering
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Zirconium , Zirconium alloys , Zirconium alloys -- Oxygen content , Zirconium alloys -- Corrosion, Nuclear fuel claddings -- Corrosion, Zirconium alloys -- Corrosion -- Mathematical models, Density functionals
Journal or Publication Title: Journal of Nuclear Materials
Publisher: Elsevier Science BV
ISSN: 0022-3115
Official Date: January 2022
Dates:
DateEvent
January 2022Published
6 November 2021Available
4 November 2021Accepted
Volume: 558
Article Number: 153394
DOI: 10.1016/j.jnucmat.2021.153394
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
DTP studentship[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/S01702X/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/S01702X/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/P020194/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item
twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us