Application of a New Three-Body Potential to Vitreous Silica and Sodium Silicate Glasses
AbstractAn empirical three-body potential, suitable for molecular dynamics (MD) simulations, has been developed to model the natural covalency of the Si-O bond in vitreous silica and silicate glass systems. Through the addition of a small directional-dependent three-body term to a previously used modified ionic pair interaction, a narrow distribution of tetrahedral angles and a low concentration of defects were obtained, in good agreement with experiment. The structure of bulk silica resulting from the MD technique also contained a larger average ring size, no edge-sharing tetrahedra, and a calculated static structure factor in good agreement with neutron diffraction results. The simulated sodium silicate glass was also largely improved over previous simulations using pair interactions alone. All silicon atoms were found to be exactly four coordinated while the number of non-bridging oxygen nearly equaled the number of sodium ions present with a reasonable distribution of Qi species.
Feuston, BP; Newell, RN; Garofalini, SH
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