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Diffusion Mechanisms in Bcc-Zr:A Molecular Dynamics Approach

Published online by Cambridge University Press:  26 February 2011

F. Willaime  and
C. Massobrio
F. Willaime
Affiliation:
Centre d'Etudes Nucléaires de Saclay, Section de Recherches de Métallurgie Physique, 91191 Gif-sir-Yvette Cedex, France
C. Massobrio
Affiliation:
Composés non Stoechiométriques, URA 446, CNRS, Université de Paris Sud, 91405 Orsay Cedex, France
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Abstract

Basing our calculations on a realistic N-body interatomic potential for Zr, we study the vacancy migration mechanism and determine the related diffusion coefficient in the bcc phase. The form of the potential energy along the nearest-neighborjump migration path is single-peaked. The vacancy jump rate determined by molecular dynamics simulations has a perfectly Arrhenian behavior and its activation energy is very close to the static value of the vacancy migration energy, both being very low (≈ 0.3 eV) . The diffusion coefficient is in very satisfactory agreement with experiments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 293
Copyright
Copyright © Materials Research Society 1991

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References

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