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Publication Detail
Structural properties and phase transitions in a silica clathrate
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Liang Y, Ogundare FO, Miranda CR, Christie JK, Scandolo S
  • Publication date:
    21/02/2011
  • Journal:
    Journal of Chemical Physics
  • Volume:
    134
  • Issue:
    7
  • Print ISSN:
    0021-9606
  • Language:
    eng
Abstract
Melanophlogite, a low-pressure silica polymorph, has been extensively studied at different temperatures and pressures by molecular dynamics simulations. While the high-temperature form is confirmed as cubic, the low-temperature phase is found to be slightly distorted, in agreement with experiments. With increasing pressure, the crystalline character is gradually lost. At 8 GPa, the radial distribution function is consistent with an amorphous state. Like pristine glass, the topology changes, plastic behavior, and permanent densification appear above ∼12 GPa, triggered by Si coordination number changes. We predict that a partial crystalline and amorphous sample can be obtained by recovering the sample from a pressure of ∼12-16 GPa. © 2011 American Institute of Physics.
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