Tight-binding theory of alloy heats of formation: a moments approach
- 1 May 1979
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 9 (5) , L89-L94
- https://doi.org/10.1088/0305-4608/9/5/001
Abstract
The heats of formation of transition metal alloys are related to moments of the density of states within a tight-binding model for the d band which takes account of diagonal disorder. The contribution of charge transfer to alloy stability is argued to be small. The dominant effect comes from deformation of the bands as manifested by differences in the moments of order four and higher between the alloy density of states and a reference distribution obtained by superposing the pure metal constituents so that their Fermi levels coincide. The difference in fourth moment is trivial to calculate directly from the Hamiltonian and a simple fit to it reproduces to within 20% the results of some recent model calculations by Pettifor (see ibid., vol.7, p.613 (1977)).Keywords
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