Interatomic Forces and Bond Energies in the Tight Binding Approximation

  • A. T. Paxton


One might well take the view, that an interatomic potential for atomistic modeling of materials will only be useful if it can correctly reproduce the phase stability of the particular material it is supposed to describe. Yet a glance at the literature will show that prescriptions used for cohesive energies and interatomic forces are rarely tested to destruction in respect of crystal structure prediction. This is particularly regretable, if the potential in question is applied to a study of crystal defects, because of the close connection between competing crystal structures and the energies of defects. A good example of this is the relationship that exists in fcc materials between the intrinsic stacking fault energy, and the difference in energy between hcp and fcc phases. In favorable cases, these are both measurable quantities, and may therefore provide excellent guidance in the choice and testing of interatomic potentials. The present article concentrates on the semi-empirical tight-binding method, which may be thought of as a half-way stage between classical models such as pair potentials or Keating models, and first-principles total energy methods. In the next section, the development of the theory is described, emphasizing its inception as a way of understanding the crystal structures adopted by transition metals. The following two sections focus on the tight-binding theory of Si, describing recent applications of the method to the calculation of bond energies and interatomic forces.


Cohesive Energy Pair Potential Maximum Entropy Method Canonical Model Recursion Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Plenum Press, New York 1989

Authors and Affiliations

  • A. T. Paxton
    • 1
  1. 1.Max-Planck-Institut für FestkörperforschungStuttgart-80West Germany

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