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Oxygen self-diffusion in alpha-quartz.

G Roma¹, Y Limoge, S Baroni

¹CECAM-ENS-Lyon, 46 Allée d'Italie, F-69364 Lyon Cedex 07, France and CEA/Saclay, 91191 Gif sur Yvette Cedex, France.

Physical Review Letters

|June 1, 2001

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Oxygen defects in alpha-quartz, specifically vacancies and interstitials, were studied using density functional theory. Oxygen diffuses via an interstitial mechanism with a dumbbell structure, requiring significant activation energy.

Area of Science:

Materials Science
Solid-State Physics
Computational Chemistry

Background:

Alpha-quartz is a crucial material in various technological applications.
Understanding defect formation and migration is key to predicting material properties.
Oxygen defects significantly influence quartz behavior.

Purpose of the Study:

To investigate the formation energy of oxygen vacancies and interstitials in alpha-quartz.
To determine the migration pathways and energies for oxygen defects.
To elucidate the mechanism of oxygen diffusion in alpha-quartz.

Main Methods:

Ab initio calculations based on Density Functional Theory (DFT).
Local Density Approximation (LDA) was employed for electronic structure calculations.

Related Experiment Videos

Analysis of formation energies, entropies, migration paths, and activation energies.

Main Results:

Calculated formation energies and entropies for oxygen vacancies and interstitials.
Identified a dumbbell structure for the interstitial oxygen defect.
Determined oxygen diffusion occurs through an interstitial mechanism involving atomic jumps.

Conclusions:

Oxygen diffusion in alpha-quartz is primarily governed by the interstitial mechanism.
The activation energy for oxygen diffusion is 4.7 eV (intrinsic) and 2.8 eV (extrinsic).
The interstitial defect's dumbbell structure facilitates oxygen migration.