Abstract
An approach to improve the interatomic potential model by Stillinger and Weber (SW), which has been frequently utilized for molecular dynamics simulations of energetic-particle-induced surface reactions, was proposed. It was found that this well-known model for Si/halogen systems had a flaw in its three-body potential form if it was applied to reactive ion etching simulations. The repulsive interaction is overestimated owing to the simple summation form ∑i, j,khjik when a halogen atom is surrounded by more than three atoms. This situation always occurs when a high-energy halogen penetrates a Si lattice and, in this case, the penetration energy into the lattice is overestimated. The test simulations using our model showed that the surface structures predicted were markedly different from those using the original model. This improved model has a profound effect on the prediction of surface structures.
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