Abstract
A bond-order type interatomic potential for Si–B systems is developed. We employed the bond-order type potential function proposed by Tersoff. Properties of Si–B crystals which involve a wide range of local atomic environments are used for fitting. The formation energies of various atomic structures that are thought to appear during B diffusion or Si–B clustering are also fitted. A genetic algorithm is used to find the optimized parameters. The resulting potential reproduced well the Si-interstitial-assisted diffusion of B as well as the physical properties used for fitting.
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