Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

March 2008

Abstract

Using density-functional theory, we computed all the independent elastic constants of coesite, a high-pressure polymorph of silica, as functions of pressure up to 15 GPa. The results are in good agreement with experimental measurements under ambient conditions. Also, the predicted pressure-dependent elastic properties are consistent with x-ray data in the literature concerning lattice strains at high pressures. We find that coesite, like quartz, exhibits a gradual softening of a shear modulus B44 with increasing pressure, in contrast to the rising bulk modulus.

Comments

Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Reprinted in Journal of Applied Physics, Volume 103, Article Number 053506, March 2006, 4 pages.

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Date Posted: 09 April 2008

This document has been peer reviewed.