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Computer Modelling of Grain Boundaries by Use of Interatomic Potentials

  • H. Teichler
Part of the Springer Proceedings in Physics book series (SPPHY, volume 35)

Abstract

The paper is concerned with some aspects of computer modelling of the structure and energy of extended lattice defects in semiconductors by use of interatomic potentials. Criteria are stated to compare the abilities and properties of different types of interatomic-potential models. In particular the importance is stressed of simultaneous reproduction of the elastic constants and of the phonon spectrum, including the flat TA modes. The bond charge model is introduced as a simple approach which fulfills this requirement. For the symmetric Σ=9 and Σ=11 <110> tilt grain boundaries in Si and Ge the atomic structures and energies are calculated from this model and compared with predictions of models which violate this requirement.

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Copyright information

© Springer-Verlag Berlin, Heidelberg 1989

Authors and Affiliations

  • H. Teichler
    • 1
    • 2
  1. 1.Institut für Metallphysik der UniversitätGöttingenFed. Rep. of Germany
  2. 2.Sonderforschungsbereich 126GöttingenFed. Rep. of Germany

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