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Theoretical Evaluation of Oxidation Rate of Zr

Published online by Cambridge University Press:  05 April 2013

Yasunori Yamamoto ,
Kazunori Morishita ,
Hirotomo Iwakiri  and
Yasunori Kaneta
Yasunori Yamamoto
Affiliation:
Graduate School of Energy Science, Kyoto University, Uji, Kyoto 611-0011, Japan.
Kazunori Morishita
Affiliation:
Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011, Japan.
Hirotomo Iwakiri
Affiliation:
Faculty of Education, University of the Ryukyus, Nakagami-gun, Okinawa 903-0212, Japan.
Yasunori Kaneta
Affiliation:
Akita National College of Technology, Akita, Akita 011-8511, Japan.
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Abstract

First principle calculations were performed to evaluate stress effect on the diffusion process of oxygen vacancy in ZrO2 film, and oxidation rate of Zr was evaluated by solving simple diffusion equations. Our calculation results have indicated that both the vacancy formation and migration energies of ZrO2 increase with increasing compressive applied stress. The energy increase causes a decrease in the diffusion coefficient of oxygen vacancy in ZrO2, leading to a decrease in oxidation rate of Zr. The stress effect on diffusion process may explain the experimental fact that Zr is oxidized in proportion to the cubic root of time.

Keywords

simulationnuclear materialsdiffusion
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1535: Symposium a – Proceedings of the Multiscale Materials Modeling 2012 Conference , 2013 , mmm2012-a-0313
Copyright
Copyright © Materials Research Society 2013 

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References

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