The compressibility and high pressure structure of diopside from first principles simulation

AM Walker, RP Tyer, RP Bruin, MT Dove

Research output: Contribution to journalArticle (Academic Journal)peer-review

22 Citations (Scopus)

Abstract

The structure of diopside (CaMgSi2O6) has been calculated at pressures between 0 and 25 GPa using the planewaves and pseudopotentials approach to density functional theory. After applying a pressure correction of 4.66 GPa to allow for the under-binding usually associated with the generalized gradient approximation, cell parameters are in good agreement with experiment. Fitting to the third-order Birch–Murnaghan equation of state yields values of 122 GPa and 4.7 for the bulk modulus and its pressure derivative. In addition to cell parameters, our calculations provide all atomic positional parameters to pressures considerably beyond those currently available from experiment. We have analyzed these data in terms of polyhedral rigidity and regularity and find that the most compressible Ca polyhedron becomes markedly less anisotropic above 10 GPa.
Translated title of the contributionThe compressibility and high pressure structure of diopside from first principles simulation
Original languageEnglish
Pages (from-to)359 - 366
Number of pages7
JournalPhysics and Chemistry of Minerals
Volume35
DOIs
Publication statusPublished - Mar 2008

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