Hostname: page-component-77c89778f8-sh8wx Total loading time: 0 Render date: 2024-07-18T09:21:06.400Z Has data issue: false hasContentIssue false
  • English
  • Français

Calculation of The Diffusion Parameters in an Ordered Ni3Al-Alloy for A Relaxed Lattice

Published online by Cambridge University Press:  10 February 2011

C. Schmidt  and
J.L. Bocquet
C. Schmidt
Affiliation:
Section de Recherches de Métallurgie Physique, CEA-Saclay, 91191 Gif-sur-Yvette, France, schmidt@srmp101.saclay.cea.fr
J.L. Bocquet
Affiliation:
Section de Recherches de Métallurgie Physique, CEA-Saclay, 91191 Gif-sur-Yvette, France
Get access

Abstract

Using atomistic computer simulations, we calculate the diffusion parameters of an Ll2-ordered Ni3Al-alloy. A conjugate gradient algorithm under constant zero pressure and a semi-empirical N-body potential are applied to evaluate potential barrier heights and pre-exponential factors. We focus our investigation on those diffusion mechanisms that have been proposed to account for the experimentally observed but theoretically still disputed fast self-diffusion of Al in Ni3Al: antisite bridge mechanisms and correlated six-jump cycles. Our results demonstrate that the most competitive jumps or jump sequences involve AlNJ-antistructure atoms which are shown to play a key role in the diffusion process by either actively or passively lowering the activation energy of migration.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 165
Copyright
Copyright © Materials Research Society 1998

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Hancock, G.F., Phys. stat. sol. (a), 7 535 (1971).Google Scholar
2. Frank, S., Södervall, U. and Herzig, C., Phys. stat. sol. (b), 191 45 (1995).Google Scholar
3. Shi, Y., Frohberg, G. and Wever, H., Phys. stat. sol. (a), 152 361 (1995).Google Scholar
4. Ikeda, T. et al., Defect and Diffusion Forum, 143–147 275 (1997).Google Scholar
5. Nonaka, K. et al., Defect and Diffusion Forum, 143–147 269 (1997).Google Scholar
6. Ikeda, T. to be published, referenced in [8]. Google Scholar
7. Wever, H., Defect and Diffusion Forum 83 55 (1992).Google Scholar
8. Numakura, H. et al., Phil. Mag. A, 77 887 (1998).Google Scholar
9. Lidiard, A.B., Phil. Mag., 46 1218 (1955).Google Scholar
10. Maeda, S., Tanaka, K. and Koiwa, M., Defect and Diffusion Forum, 95–98 855 (1993).Google Scholar
11. Athènes, M., Bellon, P. and Martin, G., Phil. Mag. A, 76 565 (1997).Google Scholar
12. Vineyard, G.H., J. Phys. Chem. Solids, 3 121 (1957).Google Scholar
13. Gao, F., Bacon, D.J. and Ackland, G.J., Phil. Mag. A, 67 275 (1993).Google Scholar
14. Fiihnle, M. and Mishin, Y., private communication (1998).Google Scholar
15. Mishin, Y. and Farkas, D., Phil. Mag. A, 75, 169 and 187 (1997).Google Scholar
16. Hancock, G.F. and McDonnell, B.R., Phys. stat. sol. (a), 7 535 (1971).Google Scholar
17. Doyama, M. et al., Mater. Sci. Forum, 15/18, 1305 (1987).Google Scholar
18. Badura-Gergen, K. and Schaefer, H.-E., Phys. Rev. B, 56 3032 (1997).Google Scholar
19. Athènes, M. et al., to be published.Google Scholar