Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion
Abstract
Zirconium alloys are the major fuel cladding materials in current reactors. The water-side corrosion is one of the major degradation mechanisms of these alloys. During corrosion the transport of oxidizing species in zirconium dioxide (ZrO2) determines the corrosion kinetics. Previously it has been argued that the outward diffusion of cation ions is important for forming protective oxides. In this work, the migration of Zr defects in tetragonal ZrO2 is studied with temperature accelerated dynamics and molecular dynamics simulations. The results show that Zr interstitials have anisotropic diffusion and migrate preferentially along the [001] or c direction in tetragonal ZrO2. The compressive stresses can increase the Zr interstitial migration barrier significantly. The migration barriers of some defect clusters can be much lower than those of point defects. The migration of Zr interstitials at some special grain boundaries is much slower than in a bulk oxide. The implications of these atomistic simulation results in the Zr corrosion are discussed.
- Authors:
- Publication Date:
- Research Org.:
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1111503
- Report Number(s):
- INL/CON-13-30184
- DOE Contract Number:
- DE-AC07-05ID14517
- Resource Type:
- Conference
- Resource Relation:
- Conference: International Workshop on Structural Materials for Innovative Nuclear Systems,Idaho Falls, ID,10/07/2013,10/10/2013
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Compuater modeling of Zr defect diffusion in ZrO2
Citation Formats
Bai, Xian-Ming, Zhang, Yongfeng, and Tonks, Michael R. Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion. United States: N. p., 2013.
Web.
Bai, Xian-Ming, Zhang, Yongfeng, & Tonks, Michael R. Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion. United States.
Bai, Xian-Ming, Zhang, Yongfeng, and Tonks, Michael R. 2013.
"Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion". United States. https://www.osti.gov/servlets/purl/1111503.
@article{osti_1111503,
title = {Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion},
author = {Bai, Xian-Ming and Zhang, Yongfeng and Tonks, Michael R.},
abstractNote = {Zirconium alloys are the major fuel cladding materials in current reactors. The water-side corrosion is one of the major degradation mechanisms of these alloys. During corrosion the transport of oxidizing species in zirconium dioxide (ZrO2) determines the corrosion kinetics. Previously it has been argued that the outward diffusion of cation ions is important for forming protective oxides. In this work, the migration of Zr defects in tetragonal ZrO2 is studied with temperature accelerated dynamics and molecular dynamics simulations. The results show that Zr interstitials have anisotropic diffusion and migrate preferentially along the [001] or c direction in tetragonal ZrO2. The compressive stresses can increase the Zr interstitial migration barrier significantly. The migration barriers of some defect clusters can be much lower than those of point defects. The migration of Zr interstitials at some special grain boundaries is much slower than in a bulk oxide. The implications of these atomistic simulation results in the Zr corrosion are discussed.},
doi = {},
url = {https://www.osti.gov/biblio/1111503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Oct 01 00:00:00 EDT 2013},
month = {Tue Oct 01 00:00:00 EDT 2013}
}