Paper Title:
Oxygen and Silicon Self-Diffusion in Quartz and Silica: The Contribution of First Principles Calculations
  Abstract

Despite its importance as a material in many domains, SiO2 is still a very badly known material from the point of view of materials science. Experimentally the silicon and oxygen diffusion has been determined in silica as well as in quartz, but several discrepancies arise between different authors. From a theoretical point of view the various possible atomic defects have mostly been studied in an electronic perspective, so even the simplest ones remained quite poorly known till recently, the silicon related ones remaining completely unknown. The great similarity between silica and quartz properties is in favour of a common model. The determination of the precise formation and migration energies of the various defects is then of paramount importance for the understanding of the kinetic properties of SiO2. We will present in this paper the results of a study of the formation and mobility properties of oxygen and silicon defects in the view of determining the self-diffusion mechanism(s). Our work relies on up to date ab-initio methods: total energy calculations in a DFT-LDA approach, using either plane wave or pseudo-atomic basis for the wave functions and pseudopotentials.We shall discuss the role of the various parameters controlling the kinetic behaviour: chemical potential of the species, nature of the main impurities, cristallinity, and preparation mode of the sample.

  Info
Periodical
Defect and Diffusion Forum (Volumes 258-260)
Edited by
Andreas Öchsner and José Grácio
Pages
542-553
DOI
10.4028/www.scientific.net/DDF.258-260.542
Citation
G. Roma, Y. Limoge, L. Martin-Samos, "Oxygen and Silicon Self-Diffusion in Quartz and Silica: The Contribution of First Principles Calculations", Defect and Diffusion Forum, Vols. 258-260, pp. 542-553, 2006
Online since
October 2006
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Stephen Skinner
Abstract:K2NiF4 type oxides have received considerable attention in recent years as possible mixed conducting membranes for technologically important...
174
Authors: D. Schlehuber, Egbert Wessel, Lorenz Singheiser, T. Markus
Abstract:One possibility to run a zero CO2-emission power plant is the oxyfuel combustion process. An efficient technology to separate oxygen from air...
551
Authors: M.A. Falkenberg, D. Abdelbarey, Vitaly V. Kveder, Michael Seibt
Abstract:The efficiency of solar cells produced from crystalline silicon materials is considerably affected by the presence of metal impurities. In...
229
Authors: Kenji Matsumoto, Yutaka Adachi, Takeshi Ohgaki, Isao Sakaguchi, Tsubasa Nakagawa, Naoki Ohashi, Hajime Haneda
Abstract:Zinc isotopic heterostructured zinc oxide thin films of 64ZnO/68ZnO/64ZnO were synthesized using pulsed laser deposition. The pulsed laser...
193