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Interatomic Potential for Condensed Phases and Bulk Defects in Silicon

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Abstract

We present a new empirical potential for silicon which is a considerable improvement over existing models in describing structures away from equilibrium, such as bulk defects. The interatomic interaction is described by two- and three-body terms using theoretically motivated functional forms which emphasize chemical and physical trends. The numerical parameters in the functional forms are obtained by fitting to several ab initio calculations, which include bulk phases and defect structures. The model is tested to core properties of partial dislocations in the glide set {111}, which are not included in the database, and gives results in very good agreement with ab initio calculations. This is the only known potential capable of describing the structure of both the 30° and 90°partial dislocations.

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Acknowledgement

Partial support was provided to JFJ, VVB, and SY by the MRSEC Program of the National Science Foundation under award number DMR 94-00334. JFJ acknowledges partial support from Brazilian Agency CNPq. Partial support was provided to MZB by a Computational Science Graduate Fellowship from the Office of Scientific Computing of the U.S. Department of Energy.

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Authors and Affiliations

  1. Department of Nuclear Engineering, MIT, Cambridge, MA, 02139

    J. F. Justo & S. Yip

  2. Department of Physics, Harvard University, Cambridge, MA, 02138

    M. Z. Bazant & E. Kaxiras

  3. Department of Mechanical Engineering, MIT, Cambridge, MA, 02139

    V. V. Bulatov

Authors
  1. J. F. Justo
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  2. M. Z. Bazant
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  3. E. Kaxiras
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  4. V. V. Bulatov
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  5. S. Yip
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Justo, J.F., Bazant, M.Z., Kaxiras, E. et al. Interatomic Potential for Condensed Phases and Bulk Defects in Silicon. MRS Online Proceedings Library 469, 217–227 (1997). https://doi.org/10.1557/PROC-469-217

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  • DOI: https://doi.org/10.1557/PROC-469-217

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