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Rate Theory Modeling of Irradiation-induced Phosphorus Segregation in FCC nickel Using First Principles Calculations

Published online by Cambridge University Press:  15 March 2011

Ken-ichi Ebihara ,
Masatake Yamaguchi ,
Hideo Kaburaki  and
Yutaka Nishiyama
Ken-ichi Ebihara*
Affiliation:
Center for Computational Science & e-Systems, Japan Atomic Energy Agency (JAEA), Tokai-mura, Naka-gun, Ibaraki 319-1195, JAPAN
Masatake Yamaguchi
Affiliation:
Center for Computational Science & e-Systems, Japan Atomic Energy Agency (JAEA), Tokai-mura, Naka-gun, Ibaraki 319-1195, JAPAN
Hideo Kaburaki
Affiliation:
Center for Computational Science & e-Systems, Japan Atomic Energy Agency (JAEA), Tokai-mura, Naka-gun, Ibaraki 319-1195, JAPAN
Yutaka Nishiyama
Affiliation:
Nuclear Safety Research Center, Japan Atomic Energy Agency (JAEA), Tokai-mura, Naka-gun, Ibaraki 319-1195, JAPAN
*
corresponding author: [email protected]
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Abstract

We have evaluated phosphorus (P) segregation in ion-irradiated nickel (Ni) by the rate theory model incorporating the results of first principles calculations. We find from our first principles calculation that the transport of P via the rotation mode of a mixed-dumbbell is unlikely to occur, and the transport coefficient of phosphorus by the vacancy mechanism is much larger than that reported previously. On the basis of our first principles results, we have also proposed to include the effect of free migration of P via the octahedral interstitial site of FCC Ni crystal in the rate theory model. With all these renewed parameters, we have successfully obtained the P distribution in irradiated Ni, which is very close to experiment, by adjusting the effect of P transport by the vacancy mechanism.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1125: Symposium R – Materials for Future Fusion and Fission Technologies , 2008 , 1125-R07-35
Copyright
Copyright © Materials Research Society 2009

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References

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