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American Institute of Physics, Journal of Applied Physics, 5(103), p. 053506

DOI: 10.1063/1.2888558

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Hydrostatic compression and high-pressure elastic constants of coesite silica

Journal article published in 2008 by Hajime Kimizuka, Shigenobu Ogata ORCID, Ju Li ORCID
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This paper is available in a repository.

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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.