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Citation: E. Kaxiras, and K.C. Pandey (1988), "New classical potential for accurate simulation of atomic processes in Si", Physical Review B, 38(17), 12736-12739. DOI: 10.1103/physrevb.38.12736.
Abstract: In a critical evaluation, we show that existing classical potentials are not suitable for calculating the energy of realistic atomic processes in Si. We present a new potential which is especially suited to simulate processes in the diamond lattice rather than in high-energy bulk structures of Si. Our potential is based on a very large quantum-mechanical data base. It consists of two- and three-body terms with short-range separable forms, and reproduces accurately the energy surface for atomic exchange in Si. Thus, it is ideally suited for molecular dynamics simulations of atomic processes in Si.

Date Created: October 5, 2010 | Last updated: June 09, 2022