Density functional-pseudopotential approach to the heat of formation in alloys of alkali metals
- 1 October 1981
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 11 (10) , 2045-2053
- https://doi.org/10.1088/0305-4608/11/10/014
Abstract
A density functional pseudopotential method is used to calculate the heat of formation of disordered alkali metal-alkali metal solid alloys, as a function of the concentration. In modelling the alloy crystal potential a modified virtual crystal approximation is used, which makes the alloy calculations formally identical to pure metal calculations. The results agree with the experiments and with other theoretical calculations.Keywords
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