Impact of the Surrounding Network on the Si-O Bond-Breakage Energetics

Abstract

AbstractWe extend the McPherson Model for silicon-oxygen bond-breakage derived for a single SiO4 tetrahedron to capture the influence of the whole lattice. Several pair-wise potentials have been compared in the model including Mie-Grüneisen as well as diverse forms of TTAM/BKS. The contribution of the whole lattice substantially increases the activation energy for the Si-O bond rupture. The corresponding small transition rate of a non-distorted Si-O bond suggests that the interaction with the electric field alone can not be responsible for the bond-breakage and the contribution of other components such as energy delivered by particles and/or bond weakening is required.ü