Computer simulation of the correlation factor for impurity diffusion

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Abstract
A Monte Carlo method for calculating the correlation factor for impurity diffusion is described. Specific application is made to impurity diffusion via the vacancy mechanism in the face-centred-cubic lattice. Following the ‘five-frequency’ model of Manning (1964), we assume that vacancy jumps not involving nearest neighbours of the impurity are unaffected by the impurity, but impurity/vacancy associative and dissociative jumps, which do involve nearest neighbours of the impurity, are affected. Computer simulated results for the impurity correlation factor are in excellent agreement with the analytical equation derived by Manning (1964).