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Classical Two and Three-Body Interatomic Potentials for Silicon Simulations

Published online by Cambridge University Press:  25 February 2011

R. Biswas  and
D. R. Hamann
R. Biswas
Affiliation:
AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, NJ 07974
D. R. Hamann
Affiliation:
AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, NJ 07974
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Abstract

We develop two and three-body classical interatomic potentials that model structural energies for silicon. These potentials provide a global fit to a database of firstprinciples calculations of the energy for bulk and surface silicon structures which spans a wide range of atomic coordinations and bonding geometries. This is accomplished using a new “separable” form for the 3-body potential that reduces the 3-body energy to a product of 2-body sums and leads to computations of the energy and atomic forces in n2 steps as opposed to n3 for a general 3-body potential. Simulated annealing is performed to find globally minimum energy states of Si-atom clusters with these potentials using a Langevin molecular dynamics approach.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 173
Copyright
Copyright © Materials Research Society 1986

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References

REFERENCES

[1] Yin, M. T. and Cohen, M. L., Phys. Rev. B 26 5668 (1982); Phys. Rev. Lett.45, 1004 (1980).Google Scholar
[2] For a model in which the entire cohesive energy is expressed as a sum of 2, 3, … body potentials, with no implicit or explicit “volume” term, we believe that only single-minimum, smooth 2-body potentials are physically plausible, and exclude the type of oscillatory long-ranged potentials that could be mathematically constructed to counter this assertion.Google Scholar
[3] Keating, P. N., Phys. Rev. I 45, 637 (1966).CrossRefGoogle Scholar
[4] Needs, R. and Martin, R. M., Phys. Rev. B 230, 5372 (1984); K. J Chang and M. L. Cohen, Phys. Rev. B 30, 5376 (1984).Google Scholar
[5] Yin, M. T. private communication, (equations of state for Si structures and Sihexagonal energies).Google Scholar
[6] Stillinger, F. and Weber, T., Phys. Rev. B 3, 5262 (1985).Google Scholar
[7] Pearson, E., Takai, T., Halicioglu, T. and Tiller, W. A., J. Cryst. Growth 70, 33 (1984); T. Takai, T. Halicioglu, and W. A. Tiller, Scripta Metal. 19 709 (1985).CrossRefGoogle Scholar
[8] Tersoff, J., (to be published).Google Scholar
[9] Axilrod, B. M. and Teller, E., J. Chem. Phys. 11, 299 (1943).CrossRefGoogle Scholar
[10] Carlsson, A. E., Gelatt, C. D. and Ehrenreich, H., Phil. Mag. A 41 241 (1980).Google Scholar
[11] Baraff, G. A. and Schluter, M., Phys. Rev. B 30, 3460 (1984).Google Scholar
[12] Biswas, R. and Hamann, D. R., Phys. Rev. Lett. 55, 2001 (1985).Google Scholar
[13] Kirkpatrick, S., Gelatt, C. D. and Vecchi, M. P., Science 20 671 (1983).Google Scholar
[14] Biswas, R. and Hamann, D. R., (to be published).Google Scholar
[15] Helfand, E., Bell Sys. Tech. J. 58, 2289 (1979).CrossRefGoogle Scholar