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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Structural properties and phase transitions in a silica clathrate
Journal of Chemical Physics, Volume 134, No. 7, Article 074506, Year 2011
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Description
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.
Authors & Co-Authors
Liang, Yunfeng
Italy, Trieste
Scuola Internazionale Superiore Di Studi Avanzati
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Japan, Kyoto
Kyoto University
Ogundare, Folorunso O.
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Nigeria, Ibadan
University of Ibadan
Miranda, Caetano Rodrigues
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Brazil, Santo Andre
Universidade Federal do Abc
Christie, Jamieson K.
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
United Kingdom, London
University College London
Scandolo, Sandro
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Statistics
Citations: 6
Authors: 5
Affiliations: 7
Identifiers
Doi:
10.1063/1.3532543
ISSN:
00219606