Abstract
The success of perturbation calculations of second order for the NFE (“Nearly Free Electron”) metals and that of the two-parameter model of Pettifor for the transition elements show that the lattice-stability of the metals has simple physical reasons. Using the results of Harrison, Heine and Weaire, Deegan, and Pettifor, a model is developed which allows to explain the stability of the three metal lattices in terms of differences in the potentials. Only those potential differences are considered which are caused by the different packing of the lattices. With the aid of the virial theorem the band structure energy is connected with the potential bandstructure energy. The sequence of stability is predicted to be body centered cubic (bcc), hexagonal close packed (hcp), face centered cubic (fcc) with increasing valence electron concentration. The ranges of stability can be expressed in simple numbers. This simple model holds in principle for NFE as well as for transition metals because it contains no assumptions restricted to only one of these metal types. Deviations of the observed lattice stability from the model can be understood from the approximations involved.
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Part of the dissertation, Stuttgart 1973. Dedicated to Professor Dr. Heinz Krebs, who deceased on May 21, 1974, in Stuttgart.
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Reiser, B. On the lattice stability of metals. Theoret. Chim. Acta 41, 287–299 (1976). https://doi.org/10.1007/BF01177997
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DOI: https://doi.org/10.1007/BF01177997