The establishment of the statistical-thermodynamic model of D81-structure and its application to α-Nb5Si3

A statistical-thermodynamic model for binary nonstoichiometric A5B3 with D81-structure has been established on the basis of the grand canonical ensemble. In the model the average chemical potentials according to the composition and a new extra equation as a boundary condition are proposed for more accuracy and free experimental data calculations. The model can be used in any A5B3 type compounds with D81 structure. The establishment method of the statistical-thermodynamic model can be extended to other complicated structures. We apply the statistical-thermodynamic model to α-Nb5Si3 and the parameters used in the model are obtained from the first-principles' calculations. From these parameters the expression for the point defect concentrations as a function of compositions and temperatures is obtained by numeral calculations. The constitutional defects and thermal defects in α-Nb5Si3 are discussed.