A STATISTICAL-THEORY OF MIXTURES - APPLICATION IN THE CALCULATION OF THE VACANCY FORMATION PARAMETERS IN RARE-GAS SOLIDS

A general statistical theory is proposed here to calculate the Gibbs energy of multicomponent mixtures. This theory is based on the assumptions of the quasichemical approximation and on the unsymmetrized self-consistent-field method. The effectiveness of the proposed theory is demonstrated through its application to determine vacancy formation parameters in rare gas solids (Ar, Kr, and Xe). In the calculations the pair potentials of Lennard-Jones and Barker et al. are used. The third-order triple-dipole forces of Axilrod-Teller-Muto are taken into consideration. The results are compared with the available theoretical calculations, Monte Carlo computations, and experimental estimations for some parameters of the vacancy formation. © 1995 American Institute of Physics.