Abstract
An OPW-based first principles pseudopotential method is presented for calculating the structure and the thermochemical properties of binary alloys and intermetallic compounds. The local-density formalism is used to construct the electron-ion potential. Applications to solid solutions and ordered intermetallic compounds of non-transition metals are reviewed. Combined with a thermodynamic variational method based on the Gibbs-Bogoljubov inequality and a hard-sphere model, our method presents a suitable tool for investigating liquid metals and alloys.
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