A simulation investigation was made of the effects of an attractive potential between ultra low-energy boron and silicon. For B-Si, a Stillinger-Weber type of interatomic potential was used. For strong repulsive interactions at short interatomic distances, the Ziegler-Biersack-Littmark potential was used; with the repulsive part of the term being splined to a Stillinger-Weber type B-Si potential. Molecular dynamics simulations using the proposed potential revealed more scattering angles than did the use of Ziegler-Biersack-Littmark, since the collision time using the proposed potential was longer than that using Ziegler-Biersack-Littmark. At 1000 to 1300K, the calculated diffusivities were 10-7cm2/s and obeyed an Arrhenius relationship.

Effects of Attractive Potential between Ultra-Low Energy Boron and Silicons and Boron Diffusion in the Beginning of Annealing : Molecular Dynamics Study. Kang, J.W., Kang, E.S., Hwang, H.J.: Journal of the Korean Physical Society, 1999, 34[S3], S521-5