Tracer Diffusion by Six-Jump-Cycles in Nonstoichiometric B2 Intermetallic Compounds

Abstract

Tracer diffusion in non-stoichiometric B2 intermetallic compounds having antistructural disorder is investigated using the six-jump-cycle (6JC) as a fundamental diffusion unit. For non-stoichiometric compositions, the antistructural atoms are assumed to be isolated and located at one of the six [110]-type and [100]-type sites (as only these sites are involved in the 6JC or 2JC). The jump frequencies for the 6JC involving a perfectly ordered configuration are calculated in terms of a four-frequency-model, using the meanfirst- passage concept of Arita et al. The jump frequency of an antistructural atom at [110] or [100]-type sites is taken to be the harmonic mean of frequencies of two successive nearestneighbour jumps of the same kind of atoms. The expressions for the tracer diffusion coefficients are derived for both atomic components at deviations from stoichiometry, assuming that the 6JC mechanism is valid. The results are compared with Monte Carlo simulations based on single vacancy jumps and found to be in fair agreement for compositions close to stoichiometry.