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We present the results of a systematic study using the density functionaltheory (within the local density approximation) of the effects of biaxialstrain and composition on the self-diffusion of Si and Ge in SiGe alloysdiffusing by a vacancy mechanism. The biaxial strain dependence of the vacancyformation energy was reconfirmed with previous calculations. The effect ofbiaxial strain on the interaction potential energy between a substitutional Geatom and a vacancy was calculated. These calculations were used to estimate thechange in the activation energy (due to biaxial strain) for the self-diffusionof Si and Ge in Si by a vacancy mechanism. The composition dependence of thevacancy formation energy was calculated. A database of ab initio migrationenergy barriers for vacancy migration in different local environments wassystematically developed by considering the effect of the first nearestneighbor sites explicitly and the effect of the other sites by a mean fieldapproximation. A kinetic Monte Carlo simulation based on the migration energybarrier database was performed to determine the dependence (on thecomposition)of the activation energy for the diffusion of Si and Ge in SiGe. Adetailed study of the variation of the correlation factor with composition andtemperature in SiGe was performed using the results of the KMC simulation.These analyses constitute essential building blocks to understand the mechanismof vacancy mediated diffusion processes at the microscopic level.Comment: 15 pages, 17 figure

Effect of composition on vacancy mediated diffusion in random binary alloys: First principles study of the Si1−xGex system