Hostname: page-component-669899f699-7xsfk Total loading time: 0 Render date: 2025-05-03T06:58:55.785Z Has data issue: false hasContentIssue false
  • English
  • Français

Surface Relaxations of Aluminum Simulated by Bond Order Potentials

Published online by Cambridge University Press:  15 February 2011

S. R. Nishitani ,
S. Ohgushi ,
H. Adachi  and
M. Aoki
S. R. Nishitani
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
S. Ohgushi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
H. Adachi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
M. Aoki
Affiliation:
Department of Electrical and Electronic Engineering, Gifu University, Gifu, 501-1112, Japan
Get access

Abstract

An interatomic potential for aluminum was developed, which is based on empirical tight binding approximations. The model successfully reproduced the shear constants, structure energy differences, and phonon dispersion curves. This transferable potential was applied on static surface relaxations, and shows good agreements with experimental results on the oscillatory damped behavior of the multilayer relaxations and the expansion of the (111) surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 578: Symposia A/C – Multiscale Phenomena in Materials - Experiments in Modeling , 1999 , 267
Copyright
Copyright © Materials Research Society 2000

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.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. Pettifor, D. G., Bonding and Structures of Molecules and Solids, (Oxford Press, Oxford. 1995).Google Scholar
2. see for example, Tight-Binding Approach to Computational Materials Science, edited by Turchi, P. E. A., Gonis, A., Colombo, L. (Mater. Res. Soc. Proc. 491, Pittsburgh, PA, 1998).Google Scholar
3. Allan, G. and Lannoo, M., J. Physique (Paris) 44, 1355 (1983).Google Scholar
4. Cressoni, J. C. and Pettifor, D. G., J Phys: Condens. Matter 3, 495 (1991).Google Scholar
5. Alinaghian, P., Gumbsch, P., Skinner, A. J., Pettifor, D. G., J Phys: Condens. Matter. 5, 5795 (1993).Google Scholar
6. Aoki, M., Horsfield, A. P., Pettifor, D. G., J. Phase Equilibria 18, 614 (1997).Google Scholar
7. Nishitani, S. R., and Aoki, M., Trans. Mater. Res. Soc. Japan 24, 209 (1999).Google Scholar
8. Sutton, A. P., Finnis, M. W., Pettifor, D. G., Ohta, Y., J. Phys. C: Solid State Phys. 21, 35 (1988).Google Scholar
9. Pettifor, D. G., Phys. Rev. Lett. 63, 2480 (1989).Google Scholar
10. Pettifor, D. G. and Oleinik, I. I., Phys. Rev. B 59, 8487 (1999); 8500.Google Scholar
11. Alinaghian, P., Nishitani, S. R., Pettifor, D. G., Philos. Mag. B 69, 889 (1994).Google Scholar
12. Robertson, I. J. (private communications).Google Scholar
13. Heine, V., Solid State Phys. 35, 1 (1980).Google Scholar
14. Nishitani, S. R., J. Phase Equilibria 18, 546 (1997).Google Scholar
15. Slater, J. C. and Koster, G. F., Phys. Rev. 94, 1498 (1954).Google Scholar
16. Harrison, W. A., Electronic Structure and the Properties of Solids, (Dover Publications, New York, 1989), p.48 and p.149.Google Scholar
17. Papaconstantopoulos, D. A., Handbook of the band structure of elemental solids, (Plenum press, New York, 1986), p.207.Google Scholar
18. Moruzzi, V. L. and Sommers, C. B., Calculated electronic properties of ordered alloys: A handbook, (World Scientific, Singapore, 1995), p.13.Google Scholar
19. Johnson, R. A., Phys. Rev. B 37, 3924 (1988).Google Scholar
20. Michaels, K. F., Lange, W. F. III, Bradley, J. R., Aaronson, H. I., Metall. Trans. A 6, 1843 (1975).Google Scholar
21. Tyson, W. R., Can. Metall. Q. 14, 307 (1975).Google Scholar
22. Nelson, R. S., Mazey, D. J., Barnes, R. S., Philos. Mag. 11, 91 (1965).Google Scholar
23. Rous, R. J., Cohesion and Structure of Surface, edited by deBoer, F. R. and Pettifor, D. G., (Elsevier Science B.V., Amsterdam, 1995), p. 7.Google Scholar
24. Benesh, G. A. and Gebreselasie, D., Phys. Rev. B 54, 5940 (1996).Google Scholar
25. Nishitani, S. R., Ohgushi, S., Aoki, M., and Adachi, H., Mater. Trans., JIM 40, (1999), in press.Google Scholar