Starting from a systematic first-principles study of native point defect formation and migration energies in crystalline and amorphous silicon dioxide, the influence of the electron chemical potential and charge compensation upon the dominant species contributing to O self-diffusion in closed mode was considered. Results were presented which concerned the interaction of H impurities with O interstitials in quartz, and it was shown that H passivation of O interstitials was expected to occur. The consequences for O self-diffusion could not be overlooked.

Aspects of Point Defects Energetics and Diffusion in SiO2 from First Principles Simulations. G.Roma, Y.Limoge, L.Martin-Samos: Nuclear Instruments and Methods in Physics Research Section B, 2006, 250[1-2], 54-6