Vacancy-vacancy interaction in silicon studied using atomic potentials

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Abstract
Vacancy-vacancy (V-V) interaction in Si is studied using the modified Stillinger-Weber atomic potential, under both strained and unstrained conditions. The potential is chosen out of a total of four potential forms by considering Si self-diffusion via vacancies. Monte Carlo simulations are performed on a 12×12×12 lattice. Both simulated annealing and steepest descent are applied while relaxing the lattice. The results obtained do not agree well with experimental observations regarding V-V interaction energy, indicating that electronic relaxations are present that are not accounted for in the atomic-potential method. The dominant mode of coalescence with and without strain is compared by evaluating barriers for coalescence.