Angular-Dependent Many-Atom Bond-Order Potentials
The state-of-the-art many-atom potentials for the bond order, which are derived within tight binding Hückel theory, are shown to be promising tools in modeling of the structural properties of materials. Explicit angular dependence of these potentials is naturally derived on the theoretical basis of the exact many-atom expansion theorem for the bond order. It is shown that a good convergence is achieved by satisfying a sum rule for the intersite Green’s function.
Unable to display preview. Download preview PDF.
- 1.Aiomistic Simulation of Materials, edited by V. Vitek and D.J. Srolovitz, (Plenum, New York, 1989).Google Scholar
- 7.A.E. Carlsson, in Solid State Physics, edited by H. Ehrenreich and D. Turnbull (Academic, New York, 1990), Vol. 43, p. 1.Google Scholar
- 10.C. Lanczos, J. Res. Natl. Bur. Stand. 45, 225 (1950).Google Scholar
- 12.R. Haydock, in Solid Slate Physics, edited by H. Ehrenreich and D. Turnbull (Academic, New York, 1980), Vol. 35, p. 215.Google Scholar
- 13.M. Aoki, P. Gumbsch and D.G. Pettifor, unpublished.Google Scholar
- 17.M. Aoki and D.G. Pettifor, to be published in Proc. Int. Conf Phys. Transition Metals, Darmstadt, FRG, (1992).Google Scholar
- 18.M. Aoki, and D.G. Pettifor, to be published in Proc. of CAMSE ’92 (1992).Google Scholar
- 22.M. Aoki, P. Gumbsch and D.G. Pettifor, to be published in Proc. of CAMSE ’92(1992).Google Scholar