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

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Title: The compressibility and high pressure structure of diopside from first principles simulation.
Authors: Andrew Walker1, Richard Tyer2, Richard Bruin1, Martin Dove1
Source: Physics & Chemistry of Minerals. Aug2008, Vol. 35 Issue 7, p359-366. 8p.
Subjects: Simulation methods & models, Compressibility, Diopside, Pseudopotential method, Density functionals, High pressure (Science)
Abstract: 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. [ABSTRACT FROM AUTHOR]
Copyright of Physics & Chemistry of Minerals is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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An: 33329583
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  Data: <searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Compressibility%22">Compressibility</searchLink><br /><searchLink fieldCode="DE" term="%22Diopside%22">Diopside</searchLink><br /><searchLink fieldCode="DE" term="%22Pseudopotential+method%22">Pseudopotential method</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22High+pressure+%28Science%29%22">High pressure (Science)</searchLink>
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  Data: 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. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Physics & Chemistry of Minerals is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s00269-008-0229-3
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      – Code: eng
        Text: English
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      – SubjectFull: Simulation methods & models
        Type: general
      – SubjectFull: Compressibility
        Type: general
      – SubjectFull: Diopside
        Type: general
      – SubjectFull: Pseudopotential method
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      – SubjectFull: Density functionals
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      – SubjectFull: High pressure (Science)
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              M: 08
              Text: Aug2008
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              Y: 2008
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