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Vacancy-mediated diffusion of impurities under strong impurity-vacancy (I-v)attraction has been studied in the framework of the five-frequency model (5FM)for the FCC host. The system of impurities and tightly bound I-v pairs has beentreated in the framework of the rate-equations approach of Cowern et al., Phys.Rev. Lett. 65, 2434 (1990), developed for the description of the non-Gaussiandiffusion profiles (NGDPs) observed in dopant diffusion in silicon. In thepresent study this approach has been extended to derive a three-dimensional(3D) integro-differential equation describing the pair-mediated impuritydiffusion. The equation predicts the same 1D NGDPs as in Cowern et al. but canbe also used for the simulation of 3D profiles of arbitrary geometry in thesystems where the diffusion proceeds via a mobile state. The parameters of thetheory has been calculated within the 5FM on the basis of available literaturedata. The database on impurities in aluminum host has been analyzed andpromising impurity-host systems for the observation of NGDPs has beenidentified. The diffusion profiles for an impurity where NGDPs are expected tobe easily detectable have been simulated. It has been argued that with theinput parameters calculated on the basis of experimental diffusion constantsthe simulated NGDPs can be accurate enough to serve as a quantitative test ofthe 5FM.

Non-Gaussian diffusion profiles caused by mobile impurity-vacancy pairs in the five frequency model of diffusion