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On the calculation of surface tension in transition metals

Elsevier B.V.
Publication Date
DOI: 10.1016/0039-6028(69)90140-x


Abstract The surface tension of transition metals is computed as a function of the filling of the d band in the tight binding limit, using an expansion of the density of states in its moments. First we illustrate the possibilities of this method of moments in doing a complete calculation for a non-degenerate band of a simple cubic crystal cut by a (100) plane. We show that the knowledge of the variation of the first few moments of the density of states is enough to obtain a good estimate of the surface tension, whatever is the filling of the band. We use this to study the surface tension of transition metals and compare our results to a broken bond model. In particular, we compute it for fcc nickel, and bcc chromium and α iron, and obtain some agreement with the experimental results.

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