Structure and properties of densified silica glass: characterizing the order within disorder

Yohei Onodera; Shinji Kohara; Philip S. Salmon; Akihiko Hirata; Norimasa Nishiyama; Suguru Kitani; Anita Zeidler; Motoki Shiga; Atsunobu Masuno; Hiroyuki Inoue; Shuta Tahara; Annalisa Polidori; Henry E. Fischer; Tatsuya Mori; Seiji Kojima; Hitoshi Kawaji; Alexander I. Kolesnikov; Matthew B. Stone; Matthew G. Tucker; Marshall T. McDonnell; Alex C. Hannon; Yasuaki Hiraoka; Ippei Obayashi; Takenobu Nakamura; Jaakko Akola; Yasuhiro Fujii; Koji Ohara; Takashi Taniguchi; Osami Sakata

doi:10.1038/s41427-020-00262-z

Structure and properties of densified silica glass: characterizing the order within disorder

Yohei Onodera, Shinji Kohara, Philip S. Salmon, Akihiko Hirata, Norimasa Nishiyama, Suguru Kitani, Anita Zeidler, Motoki Shiga, Atsunobu Masuno, Hiroyuki Inoue, Shuta Tahara, Annalisa Polidori, Henry E. Fischer, Tatsuya Mori, Seiji Kojima, Hitoshi Kawaji, Alexander I. Kolesnikov, Matthew B. Stone, Matthew G. Tucker, Marshall T. McDonnellAlex C. Hannon, Yasuaki Hiraoka, Ippei Obayashi, Takenobu Nakamura, Jaakko Akola, Yasuhiro Fujii, Koji Ohara, Takashi Taniguchi, Osami Sakata

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Abstract

The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi₄ tetrahedra.

Original language	English
Article number	85
Journal	NPG Asia Materials
Volume	12
Issue number	1
DOIs	https://doi.org/10.1038/s41427-020-00262-z
Publication status	Published - 23 Dec 2020

Bibliographical note

Funding Information:
Discussions with Profs. T. Otomo, K. Terakura, S. Tsuneyuki, M. Hatanaka and D. Hiench, and with Drs. K. Suzuya, M. Kobayashi, J. Hook and A. Souslov are gratefully acknowledged and appreciated. We thank Prof. A. Chumakov for providing the heat capacity data sets from Chumakov et al.20. The synchrotron radiation experiments were performed with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) (Proposal Nos. 2015A1366, 2016A0134, 2016B0134, 2017A0134, and 2017B0134). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research was supported by JST PRESTO Grant Numbers JPMPR15N4 (to S. Kohara), JPMPR15ND (to T.N.), and JPMJPR16N6, Japan (to M.S.); the “Materials Research by Information Integration” initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST (to Y.O., S. Kohara, A.M., S.T. and Y.H.); JST CREST 15656429 (to Y.H.); JSPS KAKENHI Grant Numbers JP17H03121 (to A.M.), JP18H04476 (to T.M.), 20H04241 (to Y.O., S. Kohara and M.S.), 20H05878 (to M.S. and S. Kohara), 20H05880 (to A.M.), 20H05881 (to Y.O., S. Kohara and A.H.), and 20H05884 (to M.S. and I.O.); and the TIA collaborative research program “Kakehashi”, TK19-004 (to S. Kohara and T.M.). P.S.S. was supported by the Institute for Mathematical Innovation at the University of Bath, Grant No. IMI/ 201920/011. A.Z. was supported by a Royal Society – EPSRC Dorothy Hodgkin Research Fellowship. A.P. was supported by a PhD studentship funded by the Institut Laue Langevin (ILL) and University of Bath (Collaboration Agreement ILL-1353.1).

Publisher Copyright:
© 2020, The Author(s).

Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.

ASJC Scopus subject areas

Modelling and Simulation
General Materials Science
Condensed Matter Physics

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Cite this

Onodera, Y., Kohara, S., Salmon, P. S., Hirata, A., Nishiyama, N., Kitani, S., Zeidler, A., Shiga, M., Masuno, A., Inoue, H., Tahara, S., Polidori, A., Fischer, H. E., Mori, T., Kojima, S., Kawaji, H., Kolesnikov, A. I., Stone, M. B., Tucker, M. G., ... Sakata, O. (2020). Structure and properties of densified silica glass: characterizing the order within disorder. NPG Asia Materials, 12(1), Article 85. https://doi.org/10.1038/s41427-020-00262-z

Onodera, Y, Kohara, S, Salmon, PS, Hirata, A, Nishiyama, N, Kitani, S, Zeidler, A, Shiga, M, Masuno, A, Inoue, H, Tahara, S, Polidori, A, Fischer, HE, Mori, T, Kojima, S, Kawaji, H, Kolesnikov, AI, Stone, MB, Tucker, MG, McDonnell, MT, Hannon, AC, Hiraoka, Y, Obayashi, I, Nakamura, T, Akola, J, Fujii, Y, Ohara, K, Taniguchi, T & Sakata, O 2020, 'Structure and properties of densified silica glass: characterizing the order within disorder', NPG Asia Materials, vol. 12, no. 1, 85. https://doi.org/10.1038/s41427-020-00262-z

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title = "Structure and properties of densified silica glass: characterizing the order within disorder",

abstract = "The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi4 tetrahedra.",

author = "Yohei Onodera and Shinji Kohara and Salmon, {Philip S.} and Akihiko Hirata and Norimasa Nishiyama and Suguru Kitani and Anita Zeidler and Motoki Shiga and Atsunobu Masuno and Hiroyuki Inoue and Shuta Tahara and Annalisa Polidori and Fischer, {Henry E.} and Tatsuya Mori and Seiji Kojima and Hitoshi Kawaji and Kolesnikov, {Alexander I.} and Stone, {Matthew B.} and Tucker, {Matthew G.} and McDonnell, {Marshall T.} and Hannon, {Alex C.} and Yasuaki Hiraoka and Ippei Obayashi and Takenobu Nakamura and Jaakko Akola and Yasuhiro Fujii and Koji Ohara and Takashi Taniguchi and Osami Sakata",

note = "Funding Information: Discussions with Profs. T. Otomo, K. Terakura, S. Tsuneyuki, M. Hatanaka and D. Hiench, and with Drs. K. Suzuya, M. Kobayashi, J. Hook and A. Souslov are gratefully acknowledged and appreciated. We thank Prof. A. Chumakov for providing the heat capacity data sets from Chumakov et al.20. The synchrotron radiation experiments were performed with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) (Proposal Nos. 2015A1366, 2016A0134, 2016B0134, 2017A0134, and 2017B0134). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research was supported by JST PRESTO Grant Numbers JPMPR15N4 (to S. Kohara), JPMPR15ND (to T.N.), and JPMJPR16N6, Japan (to M.S.); the “Materials Research by Information Integration” initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST (to Y.O., S. Kohara, A.M., S.T. and Y.H.); JST CREST 15656429 (to Y.H.); JSPS KAKENHI Grant Numbers JP17H03121 (to A.M.), JP18H04476 (to T.M.), 20H04241 (to Y.O., S. Kohara and M.S.), 20H05878 (to M.S. and S. Kohara), 20H05880 (to A.M.), 20H05881 (to Y.O., S. Kohara and A.H.), and 20H05884 (to M.S. and I.O.); and the TIA collaborative research program “Kakehashi”, TK19-004 (to S. Kohara and T.M.). P.S.S. was supported by the Institute for Mathematical Innovation at the University of Bath, Grant No. IMI/ 201920/011. A.Z. was supported by a Royal Society – EPSRC Dorothy Hodgkin Research Fellowship. A.P. was supported by a PhD studentship funded by the Institut Laue Langevin (ILL) and University of Bath (Collaboration Agreement ILL-1353.1). Publisher Copyright: {\textcopyright} 2020, The Author(s). Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

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doi = "10.1038/s41427-020-00262-z",

language = "English",

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T1 - Structure and properties of densified silica glass

T2 - characterizing the order within disorder

AU - Onodera, Yohei

AU - Kohara, Shinji

AU - Salmon, Philip S.

AU - Hirata, Akihiko

AU - Nishiyama, Norimasa

AU - Kitani, Suguru

AU - Zeidler, Anita

AU - Shiga, Motoki

AU - Masuno, Atsunobu

AU - Inoue, Hiroyuki

AU - Tahara, Shuta

AU - Polidori, Annalisa

AU - Fischer, Henry E.

AU - Mori, Tatsuya

AU - Kojima, Seiji

AU - Kawaji, Hitoshi

AU - Kolesnikov, Alexander I.

AU - Stone, Matthew B.

AU - Tucker, Matthew G.

AU - McDonnell, Marshall T.

AU - Hannon, Alex C.

AU - Hiraoka, Yasuaki

AU - Obayashi, Ippei

AU - Nakamura, Takenobu

AU - Akola, Jaakko

AU - Fujii, Yasuhiro

AU - Ohara, Koji

AU - Taniguchi, Takashi

AU - Sakata, Osami

N1 - Funding Information: Discussions with Profs. T. Otomo, K. Terakura, S. Tsuneyuki, M. Hatanaka and D. Hiench, and with Drs. K. Suzuya, M. Kobayashi, J. Hook and A. Souslov are gratefully acknowledged and appreciated. We thank Prof. A. Chumakov for providing the heat capacity data sets from Chumakov et al.20. The synchrotron radiation experiments were performed with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) (Proposal Nos. 2015A1366, 2016A0134, 2016B0134, 2017A0134, and 2017B0134). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research was supported by JST PRESTO Grant Numbers JPMPR15N4 (to S. Kohara), JPMPR15ND (to T.N.), and JPMJPR16N6, Japan (to M.S.); the “Materials Research by Information Integration” initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST (to Y.O., S. Kohara, A.M., S.T. and Y.H.); JST CREST 15656429 (to Y.H.); JSPS KAKENHI Grant Numbers JP17H03121 (to A.M.), JP18H04476 (to T.M.), 20H04241 (to Y.O., S. Kohara and M.S.), 20H05878 (to M.S. and S. Kohara), 20H05880 (to A.M.), 20H05881 (to Y.O., S. Kohara and A.H.), and 20H05884 (to M.S. and I.O.); and the TIA collaborative research program “Kakehashi”, TK19-004 (to S. Kohara and T.M.). P.S.S. was supported by the Institute for Mathematical Innovation at the University of Bath, Grant No. IMI/ 201920/011. A.Z. was supported by a Royal Society – EPSRC Dorothy Hodgkin Research Fellowship. A.P. was supported by a PhD studentship funded by the Institut Laue Langevin (ILL) and University of Bath (Collaboration Agreement ILL-1353.1). Publisher Copyright: © 2020, The Author(s). Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

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Y1 - 2020/12/23

N2 - The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi4 tetrahedra.

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Structure and properties of densified silica glass: characterizing the order within disorder

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