First Principles Suggestions of Targeted Diffusion Experiments on SiO2

Guido Roma; Yves Limoge

doi:10.4028/www.scientific.net/DDF.237-240.127

Paper Titles

The "C" Factor in LeClaire's Theory of Solute Impurity Diffusion
p.101

Nonlinear Field Theory of Stress Induced Diffusion in Crystalline Solids
p.107

Oxygen Self-Diffusion Mechanisms in Silica by First-Principles
p.115

The Effective Interdiffusion Coefficients in Experimental Investigations of Interdiffusion in Ternary Systems
p.121

First Principles Suggestions of Targeted Diffusion Experiments on SiO₂
p.127

Comparative Ab Initio Study of Point Defect Energies and Atom Migration Profiles in the L1₂-Ordered Intermetallic Compounds Ni₃Al, Ni₃Ga, Pt₃Ga, Pt₃In
p.133

Experimental Errors in Studying the Defect Mobility in Nonstoichiometric Metal Oxides
p.139

Determination of the Stress Distribution at the Interface Metal-Oxide: Numerical and Theoretical Considerations
p.145

Kinetic Constraints in Diffusion
p.151

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vols. 237-240First Principles Suggestions of Targeted Diffusion...

First Principles Suggestions of Targeted Diffusion Experiments on SiO₂

Abstract:

In this paper we propose a couple of experimental lines in order to probe specific features of oxygen and silicon diffusion in -quartz and SiO2 in general. We start from the results of atomistic first principles calculations and from their predictions concerning point defects formation free enthalpies; we suggest that measurements with variable oxygen partial pressure could confirm that, in well defined regimes, oxygen diffusion is controlled by doubly negative oxygen interstitials. Along similar lines, for silicon diffusion, one should check the real equilibrium conditions of samples, with gaseous oxygen or bulk silicon, or closed conditions. We discuss our predictions for silicon diffusion, that could clarify some discrepancies between experimental results. Another possible probe would be to perform measurements under hydrostatic pressure, in order to measure the formation volume of the migrating species and to compare it to the theoretical values.

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Defect and Diffusion Forum (Volumes 237-240)

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127-132

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https://doi.org/10.4028/www.scientific.net/DDF.237-240.127

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April 2005

Authors:

Guido Roma, Yves Limoge

Keywords:

Diffusion, Oxide, Point Defect

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