Abstract :
We propose an improved formula of a previous interatomic potential for Si, O mixed systems. The new potential is designed so
as to more accurately reproduce the structural property of compressively strained SiO2 structures, by reducing unnatural steric
hindrance caused by a long-range part of a three-body term. As the results of the improvement, (1) compressive stress in SiO2
film, which was highly overestimated to be 13 GPa by the earlier potential, is reduced to 2.7 GPa, and (2) a spurious peak in Si–O
pair correlation function of SiO2 film disappeared. A limitation of the conventional interatomic potentials and its solution are
also discussed.
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