Skip to main content Accessibility help

Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

  • A. Bere (a1), A. Hairie (a1), G. Nouet (a1) and E. Paumier (a1)


The semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.



Hide All
1. Serra, A., Pond, R. and Bacon, D.J., Acta Metall. Mater. 39, 1469 (1991) and literature quoted therein.
2. Igarashi, M., Khantha, M. and Vitek, V., Phil. Mag. B63, 603 (1991).
3. Mikhin, A.G. and de Diego, N., Phil. Mag. A73, 1211 (1996).
4. Finnis, M.W. and Sinclair, J.E., Phil. Mag. A50, 45 (1984).
5. Harris, J.E. and Masters, B.C., Proc. Roy. Soc. A292, 240 (1966).
6. Legrand, B., Phil. Mag. B49, 171 (1984).
7. Serra, A., private communication.
8. Sutton, A.P., Finnis, M.W., Pettifor, D.G. and Ohta, Y., J. Phys. C21, 35 (1988).
9. Harrisson, W.A., Electronic Structure and the Properties of Solids (W.H. Freeman and Company, 1980).
10. Hairie, A., Hairie, F., Lebouvier, B. and Paumier, E., Mat. Sci. Forum 207–209, 105 (1996).
11. Chen, J., Béré, A., Hairie, A., Nouet, G. and Paumier, E., Computational Materials Science 501 (1997).
12. Li, X.P., Nunes, R.W. and Vanderbilt, D., Phys. Rev. B47, 10891 (1993).
13. Haydock, R., Solid State Physics (ed. Seitz, F. and Turnbull, D., 1980) 35, 215.
14. Seeger, A., Phil. Mag. A64, 735 (1991).
15. Simon, J.P., J. Phys. F: Metal Phys. 10, 337 (1980).
16. Serra, A. and Bacon, D.J., Phil. Mag. A54, 793 (1986).
17. Hagège, S., Mori, M. and Ishida, Y., J. Phys. Cl 51, 161 (1990).
18. Braisaz, T., Ruterana, P., Lebouvier, B. and Nouet, G., Phys. Stat. Sol. B191, 267 (1995).
19. Lay, S. and Nouet, G., Phil. Mag. A70, 261 (1994).
20. Braisaz, T., Ruterana, P., Nouet, G. and Pond, R.C., Phil. Mag. A75, 1075 (1997).


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed