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New description of structural disorder in silica glass. II. Application of atomistic energy distribution analysis to pressure effects

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Title: New description of structural disorder in silica glass. II. Application of atomistic energy distribution analysis to pressure effects
Authors: Takada, Akira1,2,3 akira-takada@agc.co.jp, Richet, Pascal4, Atake, Tooru5
Source: Journal of Non-Crystalline Solids. Oct2010, Vol. 356 Issue 44-49, p2486-2491. 6p.
Subjects: Silica, Glass, Spectral energy distribution, Pressure, Molecular dynamics, Cristobalite
Abstract: Abstract: Molecular dynamics (MD) simulations have been made to study changes in density, oxygen coordination number and bond exchange during compression and decompression of quartz, cristobalite and silica glass. The interaction energies calculated by MD are analyzed in terms of ‘atomistic energy distribution (AED) with which pair-interaction energies are divided into equal halves allocated to each atom. Therefore, each atom has the summed-up value (‘atomistic potential energy’) of half the pair-interaction energies. The calculated results show different patterns and profiles in first and second moments of AED in the three silica systems, which are used to interpret pressure-induced amorphization of quartz, crystal-crystal transition in cristobalite and densification in silica glass. Making use of a previous AED analysis of thermal effects in silica glass [J. Non-Cryst. Solids. 355 (2009) 694], we finally compare and ascertain structural transformations that are due to either thermal or mechanical effects. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Non-Crystalline Solids is the property of Elsevier B.V. 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.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 55334797
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  Data: New description of structural disorder in silica glass. II. Application of atomistic energy distribution analysis to pressure effects
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  Data: <searchLink fieldCode="AR" term="%22Takada%2C+Akira%22">Takada, Akira</searchLink><relatesTo>1,2,3</relatesTo><i> akira-takada@agc.co.jp</i><br /><searchLink fieldCode="AR" term="%22Richet%2C+Pascal%22">Richet, Pascal</searchLink><relatesTo>4</relatesTo><br /><searchLink fieldCode="AR" term="%22Atake%2C+Tooru%22">Atake, Tooru</searchLink><relatesTo>5</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Non-Crystalline+Solids%22">Journal of Non-Crystalline Solids</searchLink>. Oct2010, Vol. 356 Issue 44-49, p2486-2491. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Silica%22">Silica</searchLink><br /><searchLink fieldCode="DE" term="%22Glass%22">Glass</searchLink><br /><searchLink fieldCode="DE" term="%22Spectral+energy+distribution%22">Spectral energy distribution</searchLink><br /><searchLink fieldCode="DE" term="%22Pressure%22">Pressure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Cristobalite%22">Cristobalite</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Abstract: Molecular dynamics (MD) simulations have been made to study changes in density, oxygen coordination number and bond exchange during compression and decompression of quartz, cristobalite and silica glass. The interaction energies calculated by MD are analyzed in terms of ‘atomistic energy distribution (AED) with which pair-interaction energies are divided into equal halves allocated to each atom. Therefore, each atom has the summed-up value (‘atomistic potential energy’) of half the pair-interaction energies. The calculated results show different patterns and profiles in first and second moments of AED in the three silica systems, which are used to interpret pressure-induced amorphization of quartz, crystal-crystal transition in cristobalite and densification in silica glass. Making use of a previous AED analysis of thermal effects in silica glass [J. Non-Cryst. Solids. 355 (2009) 694], we finally compare and ascertain structural transformations that are due to either thermal or mechanical effects. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Non-Crystalline Solids is the property of Elsevier B.V. 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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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jnoncrysol.2010.02.009
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 6
        StartPage: 2486
    Subjects:
      – SubjectFull: Silica
        Type: general
      – SubjectFull: Glass
        Type: general
      – SubjectFull: Spectral energy distribution
        Type: general
      – SubjectFull: Pressure
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Cristobalite
        Type: general
    Titles:
      – TitleFull: New description of structural disorder in silica glass. II. Application of atomistic energy distribution analysis to pressure effects
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            NameFull: Takada, Akira
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            NameFull: Richet, Pascal
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            NameFull: Atake, Tooru
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            – D: 01
              M: 10
              Text: Oct2010
              Type: published
              Y: 2010
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              Value: 356
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              Value: 44-49
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            – TitleFull: Journal of Non-Crystalline Solids
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