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  • Title: Structural properties and phase transitions in a silica clathrate.
    Author: Liang Y, Ogundare FO, Miranda CR, Christie JK, Scandolo S.
    Journal: J Chem Phys; 2011 Feb 21; 134(7):074506. PubMed ID: 21341858.
    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.
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