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Interatomic Potentials From First-Principles Calculations

Published online by Cambridge University Press:  01 January 1992

Furio Ercolessi  and
James B. Adams
Furio Ercolessi
Affiliation:
Materials Research Laboratory, University of Illinois at Urbana-Champaign, 104 S. Goodwin Ave., Urbana, IL 61801
James B. Adams
Affiliation:
Materials Research Laboratory, University of Illinois at Urbana-Champaign, 104 S. Goodwin Ave., Urbana, IL 61801
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Abstract

We propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and constitute a step forward towards large-scale simulations of condensed matter systems with a degree of accuracy comparable to that obtained by ab initio methods. A first exploratory application to aluminum is presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 31
Copyright
Copyright © Materials Research Society 1993

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References

REFERENCES

1. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
2. Sankey, O.F. and Niklewski, D.J., Phys. Rev. B 40, 3979 (1989).Google Scholar
3.Several groups have proposed MD schemes based on the tight-binding approximation: Khan, F.S. and Broughton, J.Q., Phys. Rev. B 39, 3688 (1989); Wang, C.Z., Chan, C.T. and Ho, K.M., Phys. Rev. B 39, 8586 (1989); Goodwin, L., Skinner, A.J. and Pettifor, D.G., Europhys. Lett. 9, 701 (1989); Laasonen, K. and Nieminen, R.M., J. Phys.: Condens. Matter 2, 1509 (1990).Google Scholar
4.For a review, see Carlsson, A.E., Solid State Phys. 43, 1 (1990).Google Scholar
5. Daw, M.S. and Baskes, M.I., Phys. Rev. B 29, 6443 (1984).Google Scholar
6. Ercolessi, F., Tosatti, E. and Parrinello, M., Phys. Rev. Lett. 57, 719 (1986); Ercolessi, F., Parrinello, M. and Tosatti, E., Philos. Mag. A 58, 213 (1988).Google Scholar
7. Finnis, M.W. and Sinclair, J.E., Philos. Mag. A 50, 45 (1984).Google Scholar
8. Voter, A.F. and Chen, S.P., Mater. Res. Soc. Proc. 82, 175 (1987).Google Scholar
9. Jacobsen, K.W., Nϕrskov, J.K. and Puska, M.J., Phys. Rev. B 35, 7423 (1987).Google Scholar
10. Stillinger, F. and Weber, T., Phys. Rev. B 31, 5262 (1985).Google Scholar
11. Tersoff, J., Phys. Rev. B 37, 6991 (1988).Google Scholar
12. Biswas, R. and Hamann, D.R., Phys. Rev. B 36, 6434 (1987).Google Scholar
13. Baskes, M.I., Phys. Rev. B 46, 2727 (1992).Google Scholar
14. Andreoni, W. and Pastore, G., Phys. Rev. B 41, 10243 (1990).Google Scholar
15. Press, W.H., Flannery, B.P., Teukolsky, S.A. and Vetterling, W.T., Numerical Recipes (Cambridge University Press, Cambridge, 1989).Google Scholar
16. Yang, S.H., Drabold, D.A., Adams, J.B. and Sachdev, A., Phys. Rev. B, in press (1993).Google Scholar
17. Stoltze, P., Jacobsen, K.W. and Nϕrskov, J.K., Phys. Rev. B 36, 5035 (1987); Stoltze, P., Nϕrskov, J.K. and Landman, U., Phys. Rev. Lett. 61, 440 (1988).Google Scholar
18. Fluss, M. et al. , Phys. Rev. B 17, 3444 (1978); Mundy, J., Phys. Status Solidi B 144, 233 (1987).Google Scholar
19. Tyson, W.R. and Miller, W.A., Surf. Sci. 62, 267 (1977).Google Scholar
20. Adams, D.L., Nielsen, H.B. and Andersen, J.N., Phys. Scr. T 4, 22 (1983); Noonan, J.R. and Davis, H.L., Phys. Rev. B 29, 4349 (1984); Huan-Sheng, Cheng et al. , Nucl. Instr. Meth. Phys. Res. B 45, 424 (1990).Google Scholar
21. Ercolessi, F., Tomagnini, O., Iarlori, S. and Tosatti, E., in Manipulation of Atoms in High Fieldsand Temperatures: Applications, edited by Binh, Vu Thien, Garcia, N. and Dransfeld, K. (Kluwer, NATO-ASI-E Series, in press).Google Scholar
22. Needs, R.J. and Godfrey, M.J., Phys. Rev. B 42, 10933 (1990).Google Scholar