A simple transferable adaptive potential to study phase separation in large-scale xMgO-(1-x)SiO 2 binary glasses

A simple transferable adaptive model is developed and it allows for the first time to simulate by Molecular Dynamics the separation of large phases in the MgO-SiO 2 binary system, as experimentally observed and as predicted by the phase diagram, meaning that separated phases have various composition...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-10, Vol.143
Main Authors: Bidault, Xavier, Chaussedent, Stéphane, Blanc, Wilfried
Format: Article
Language:English
Subjects:
Chemical Physics
Chemical Sciences
Material chemistry
Optics
Physics
Online Access:Get full text
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Summary:A simple transferable adaptive model is developed and it allows for the first time to simulate by Molecular Dynamics the separation of large phases in the MgO-SiO 2 binary system, as experimentally observed and as predicted by the phase diagram, meaning that separated phases have various compositions. This is a real improvement over fixed-charge models, which are often limited to an interpretation involving the formation of pure clusters, or involving the Modified Random Network model. Our adaptive model, efficient to reproduce known crystalline and glassy structures, allows us to track the formation of large amorphous Mg-rich Si-poor nanoparticles in an Mg-poor Si-rich matrix from a 0.1MgO-0.9SiO 2 melt.
ISSN:0021-9606
1089-7690