論文

査読有り
2016年9月

Structural transformations in sodium silicate liquids under pressure: A molecular dynamics study

Journal of Non-Crystalline Solids
  • Fumiya Noritake
  • ,
  • Katsuyuki Kawamura

447
開始ページ
141
終了ページ
149
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.jnoncrysol.2016.06.009
出版者・発行元
Elsevier {BV}

We present the results of force-field molecular dynamics simulations of the static and dynamic properties of sodium silicate liquids. We studied the relationship between the structure and properties with varying SiO2 content and pressure. We found that the silicate liquids have at least three types of characteristic structures before the coordination number of Si changes with increasing pressure; these structures are, ionic, network, and coesitic structured liquids. In the ionic liquid like structure, simple diffusion of large silicate anions is dominant in the liquid and their motion is impeded by compression. In contrast, in the network liquid, a small portion of the network of corner-shared SiO4 tetrahedra diffuses via bond exchange and flow globally. Bond exchange is activated by pressure in the entangled network liquid because of distortion of the corner-shared SiO4 tetrahedra network and the tetrahedra themselves. The SiO2 rich liquids soften as a result from of these distortions. The derivative of bulk moduli of the sodium silicate liquids increases significantly at a certain pressure because of changes in densification mechanism. The changes in those densification mechanisms are coherent with the changes in pressure dependence of transport coefficient. (C) 2016 Elsevier B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/j.jnoncrysol.2016.06.009
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000381841200022&DestApp=WOS_CPL
URL
http://orcid.org/0000-0002-9383-6178
ID情報
  • DOI : 10.1016/j.jnoncrysol.2016.06.009
  • ISSN : 0022-3093
  • eISSN : 1873-4812
  • ORCIDのPut Code : 36370329
  • Web of Science ID : WOS:000381841200022

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