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Vacancy Migration Barrier Energetics and Pathways in Silica

Published online by Cambridge University Press:  10 February 2011

L. R. Corrales ,
R.M. Van Ginhoven ,
J. Song  and
H. Jónsson
L. R. Corrales
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
R.M. Van Ginhoven
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352 Department of Chemistry, The University of Washington, Seattle, WA 98195
J. Song
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
H. Jónsson
Affiliation:
Department of Chemistry, The University of Washington, Seattle, WA 98195
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Abstract

A study of vacancy defect migration pathways and energetics in a-quartz is carried out using an empirical simulation methodology that is coupled with the nudged elastic band method. Results from this study indicate that the migration pathway for migration is between adjacent sites. We anticipate the results will guide modifications to empirical potentials for use in the study of point defect formation of more complex systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 317
Copyright
Copyright © Materials Research Society 1999

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