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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.

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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

REFERENCES

[1] Köhler, U., and Herzig, C., Philos. Mag. A, 58, 769 (1988);CrossRefGoogle Scholar
1a. Herzig, C. and Köhler, U., Mat. Sc. Forum, 15–18, 301 (1987)CrossRefGoogle Scholar
[2] Sanchez, J.M. and de Fontaine, D., Phys. Rev. Lett. 35, 227 (1975);Google Scholar
2a. Acta Met. 26, 1083 (1977)Google Scholar
[3] Petry, W., Heiming, A., Trampenau, J., and Vogl, S., Defect and Diffusion Forum, 66–69, 157 (1989)Google Scholar
[4] Bennett, C. H., in Diffusion in Solids. Recent Developments, edited by Nowick, A.S. and Burton, J.J. (Academic Publishers, New York, 1975), p. 73.Google Scholar
[5] Rosato, V., Guillopé, M., and Legrand, B., Philos. Mag. A, 59,321 (1989)CrossRefGoogle Scholar
[6] Willaime, F. and Massobrio, C., Phys. Rev. Lett. 20, 2244 (1989)Google Scholar
[7] Willaime, F. and Massobrio, C., to be publishedGoogle Scholar
[8] Nosé, S., J. Chem. Phys. 72, 2384 (1984)Google Scholar
[9] Johnson, R.A. and Beeler, J.R. in Interatomic Potentials and Crystaline Defects edited by Lee, J.K. (The Metallurgical Society of Aime, New York 1981), p. 185.Google Scholar
[10] Marchese, M., Jacucci, G., and Flynn, C.P., Philos. Mag. 57, 25 (1988)Google Scholar
[11] Willaime, F., and Massobrio, C., in Atomic Scale Calculation of Structures in Materials, edited by Schluter, M.A. and Daw, M.S., (Mater. Res. Soc. Proc. 193, San Francisco, Ca 1990) pp. 295–300.Google Scholar
[12] Manning, J.R., in Diffusion Kinetics for Atoms in Crystals,(Van Nostrand Company, Princeton, New Jersey 1968)Google Scholar
[13] Hatcher, R.D., Zeller, R., and Dederichs, P.H., Phys. Rev. B, 19, 5083 (1979)Google Scholar
[14] Harding, J.H. and Stoneham, A.M., Phil. Mag. B, 43, 705 (1981)Google Scholar
[15] Petry, W. et al. in Proceedings of the Third International Conference on Phonon Physics and of the Sixth International on Phonon Scattering in Condensed Matter, edited by Hunklinger, S., Ludwig, W. and Weis, G. (World Scientific, Singapore, 1990) p. 1095 Google Scholar