論文

査読有り
2006年7月

Molecular dynamics study of CaSiO3-MgSiO3 glasses under high pressure

JOURNAL OF PHYSICS-CONDENSED MATTER
  • Keiji Shimoda
  • ,
  • Masayuki Okuno

18
28
開始ページ
6531
終了ページ
6544
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1088/0953-8984/18/28/008
出版者・発行元
IOP PUBLISHING LTD

The pressure-induced structural evolutions of CaSiO3-MgSiO3 glasses have been examined by means of molecular dynamics simulation. Our calculations revealed that Si coordination remained unchanged up to 15 GPa, while modifier cations caused significant changes in the short-range order structure. In the present study, we conclude that the main compression mechanisms for CaSiO3 MgSiO3 glasses are: ( 1) the Si-O-Si angle reduction, ( 2) the coordination increase of Ca and Mg cations, and ( 3) the compaction in the medium-range scale. Furthermore, small changes in the Q(n) distribution suggest pressure-induced disproportionation reactions. Similar pressure responses between CaSiO3-MgSiO3 glasses may imply that the structural changes of SiO4 framework units are more significant than those of interstitial cations, Ca and Mg.

リンク情報
DOI
https://doi.org/10.1088/0953-8984/18/28/008
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000238613000013&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-33745613026&partnerID=MN8TOARS
URL
http://orcid.org/0000-0003-4600-3437
ID情報
  • DOI : 10.1088/0953-8984/18/28/008
  • ISSN : 0953-8984
  • eISSN : 1361-648X
  • ORCIDのPut Code : 30160806
  • SCOPUS ID : 33745613026
  • Web of Science ID : WOS:000238613000013

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