Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 2013. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Additional Creators:
- Idaho National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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- Free-to-read Unrestricted online access
- 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  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.
- Published through SciTech Connect., 10/01/2013., "inl/con-13-30184", International Workshop on Structural Materials for Innovative Nuclear Systems,Idaho Falls, ID,10/07/2013,10/10/2013., and Yongfeng Zhang; Xian-Ming Bai; Michael R. Tonks.
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