However, the majority of Zintl compounds are persistently p-type even though computation predicts superior properties when n-type. All calculations were performed using the FactSage thermochemical software.read more read lessĪbstract: Zintl compounds make excellent thermoelectrics with many opportunities for chemically tuning their electronic and thermal transport properties. The thermodynamic modeling shows the strong ordering behavior in the liquid Mg–Bi and Mg–Sb solutions at Mg3Bi2 and Mg3Sb2 compositions, respectively, and predicts the metastable liquid miscibility gaps at sub-solidus temperatures. A comparative evaluation of both systems was helpful to resolve inconsistencies of the experimental data. In particular, the Modified Quasichemical Model, which accounts for short-range-ordering of nearest-neighbor atoms in the liquid, was used for the liquid solutions.
All available thermodynamic and phase diagram data of the Mg–Bi and Mg–Sb binary systems have been critically evaluated and all reliable data have been simultaneously optimized to obtain one set of model parameters for the Gibbs energies of the liquid and all solid phases as functions of composition and temperature. Abstract: In order to investigate the short range ordering behavior of liquid Mg–Bi and Mg–Sb solutions, thermodynamic modeling of the Mg–Bi and Mg-Sb binary systems has been performed.
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