論文

査読有り
2017年10月

Study of diffusion and local structure of sodium-silicate liquid: the molecular dynamic simulation

The European Physical Journal B
  • Pham Khac Hung
  • ,
  • Fumiya Noritake
  • ,
  • Luyen Thi San
  • ,
  • To Ba Van
  • ,
  • Le The Vinh

90
10
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1140/epjb/e2017-80169-5
出版者・発行元
Springer Nature

A systematic analysis on sodium-silicate melt with various silica contents was carried out. The simulation revealed two diffusion mechanisms occurred in the melt: the bond-breaking and hopping between sites. The local structure was analyzed through T-simplexes. It was revealed that T-clusters have a non-spherical shape and represent the diffusion channel, in which Na atoms are dominant, but no any O atoms are located. The SiO2-poor melt acquires a long channel. In contrast, the SiO2-rich melt consists of unconnected short channels. The simulation also revealed the immobile and mobile regions which differ in local structure and constituent composition. We propose a new CL-function to characterizing the spatial distribution of different atom component. The spatial distribution of mobile and immobile atoms is found quite different. In particular, the immobile atoms are concentrated in high-density regions possessing very large density of immobile atoms. The spatial distribution of mobile atoms in contrast is more homogeneous.

リンク情報
DOI
https://doi.org/10.1140/epjb/e2017-80169-5
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000412501100003&DestApp=WOS_CPL
URL
http://orcid.org/0000-0002-9383-6178
ID情報
  • DOI : 10.1140/epjb/e2017-80169-5
  • ISSN : 1434-6028
  • eISSN : 1434-6036
  • ORCIDのPut Code : 42289932
  • Web of Science ID : WOS:000412501100003

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