View in EDS

New description of structural disorder in silica glass

Saved in:
Bibliographic Details
Title: New description of structural disorder in silica glass
Authors: Takada, Akira1,2,3 akira-takada@agc.co.jp, Richet, Pascal4, Atake, Tooru5
Source: Journal of Non-Crystalline Solids. May2009, Vol. 355 Issue 10-12, p694-699. 6p.
Subjects: Glass transition temperature, Cristobalite, Molecular dynamics, Simulation methods & models, Force & energy, Phase transitions, Oxygen
Abstract: Abstract: Structural changes in cristobalite and silica glass and melt are investigated at high temperatures by molecular dynamics simulations. The calculated interaction energies are analyzed employing a new method called ‘atomistic energy distribution analysis’. Each pair-interaction energy is divided into equal halves which are allocated to each atom. Therefore, each atom has the summed-up value (‘atomistic potential energy’) of half the pair-interaction energies. First, an analysis of atomistic energy distribution functions show a correspondence with structural changes such as α–β phase transition, cristobalite melting and glass transition of SiO2, in harmony with the results obtained in our preceding study. Moreover, this study demonstrates the different roles of oxygen and silicon in terms of structural changes. Finally, newly defined order parameters offer the possibility of distinguishing structures resulting from different thermal histories through introduction of higher moments. [Copyright &y& Elsevier]
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
Description
Abstract:Abstract: Structural changes in cristobalite and silica glass and melt are investigated at high temperatures by molecular dynamics simulations. The calculated interaction energies are analyzed employing a new method called ‘atomistic energy distribution analysis’. Each pair-interaction energy is divided into equal halves which are allocated to each atom. Therefore, each atom has the summed-up value (‘atomistic potential energy’) of half the pair-interaction energies. First, an analysis of atomistic energy distribution functions show a correspondence with structural changes such as α–β phase transition, cristobalite melting and glass transition of SiO2, in harmony with the results obtained in our preceding study. Moreover, this study demonstrates the different roles of oxygen and silicon in terms of structural changes. Finally, newly defined order parameters offer the possibility of distinguishing structures resulting from different thermal histories through introduction of higher moments. [Copyright &y& Elsevier]
ISSN:00223093
DOI:10.1016/j.jnoncrysol.2008.11.024