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The topology of materials is an important structural feature, which cannot be determined from crystallographic information in crystalline materials and pairwise correlations in disordered materials. We extracted the density-driven modification of the topology of tetrahedral silica (SiO2) crystals, siliceous zeolites (MFI, SOD, and FAU), and glass on the basis of the results of ring size, homology, cavity distribution, and tetrahedral order analyses. A series of analyses confirmed a universal feature that oxygen atoms are buckled in –Si–O– rings except in some symmetrical even-numbered rings such as twelvefold (Si–O)12 rings in coesite and SOD/FAU. In addition, large cavities were found in β-cristobalites and siliceous zeolites, whose cavity volume ratios are much higher than that of SiO2 glass. A comparison between α- and β-cristobalite indicated that the arrangement of oxygen atoms governs the formation of cavities. Moreover, a topological similarity between glass and MFI was found, in which fivefold and sevenfold rings are observed in the King ring size distribution. This feature can break their symmetry because these odd-number rings are not observed in other SiO2 polymorphs. Moreover, it was suggested that SiO2 glass is crystallographically an analogue to β-cristobalite in terms of the position of the diffraction peak, but topologically an analogue to MFI. It is demonstrated that the topological analyses provide us with crucial information for the design of novel nonequilibrium materials at high pressures and/or high temperatures by tuning density.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: glass, structure, topology

刊行年月日: 2024-12-01

出版者: Ceramic Society of Japan

掲載誌:

• JOURNAL OF THE CERAMIC SOCIETY OF JAPAN (ISSN: 18820743) vol. 132 issue. 12 p. 653-662

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.2109/jcersj2.24093

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更新時刻: 2024-12-04 14:53:24 +0900

MDRでの公開時刻: 2024-12-04 14:53:24 +0900