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Correlations in pseudobinary alloys
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1986
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EngineeringAlloy AtomsSolid-state ChemistryComputational ChemistryChemistryPseudobinary AlloysQuantum MaterialsAlloysMaterials EngineeringMaterials SciencePhysicsAtomic PhysicsPhysical ChemistryQuantum ChemistryMicrostructureKeating ModelNatural SciencesAlloy DesignGeneralized Quasichemical ApproximationAlloy PhaseMultiprincipal Element AlloyChemical Thermodynamics
Correlations between atoms of Cd and Zn in Cd1−xZnxTe and Hg and Zn in Hg1−xZnxTe are calculated within a generalized quasichemical approximation. A tetrahedron of alloy atoms is used for the microcluster unit. The statistical mechanics of the correlations is outlined for the present problem, an approximate method of solution is indicated. Microcluster energies are obtained from an approximation of a Keating model due to Martin, plus a correction due to Harrison to account for the coupling between the tetrahedral bonds. It is found that the correlations are significant at typical growth temperatures (300–600 K). Hg1−xZnxTe is predicted to undergo spinodal decomposition between 300 and 600 K.