Six-Jump-Cycle Mechanism for Collective Correlations in Nonstoichiometric Intermetallic Compounds

Abstract

The six-jump-cycle (6JC) mechanism is used to derive expressions for collective correlation factors in a nonstoichiometric binary intermetallic compound AB. The 6JC is used as a fundamental unit for the cycle involving a perfectly ordered configuration and a two-jumpcycle (2JC) as a fundamental unit for the cycle involving existing antistructural atoms. The jump frequency for the 6JC is calculated in terms of a four-frequency-model using the mean first passage concept of Arita et al., while the jump frequency for the 2JC is taken to be the harmonic mean of the individual jump frequencies. The expressions for phenomenological transport coefficients are obtained through the linear response approximation using the kinetic equation approach. The results for collective correlation factors are compared with Monte Carlo simulation and are found to be in reasonably good agreement when the ratio of jump frequencies of regular site and antistructural atoms is of the order of 10-1.