Article Atomic and Electronic Structure in MgO–SiO2

Yuta Shuseki ORCID (National Institute for Materials Science) ; Shinji Kohara SAMURAI ORCID (National Institute for Materials Science) ; Tomoaki Kaneko ; Keitaro Sodeyama SAMURAI ORCID (National Institute for Materials Science) ; Yohei Onodera SAMURAI ORCID (National Institute for Materials Science) ; Chihiro Koyama ; Atsunobu Masuno ; Shunta Sasaki ; Shohei Hatano ; Motoki Shiga ; Ippei Obayashi ; Yasuaki Hiraoka ; Junpei T. Okada ; Akitoshi Mizuno ; Yuki Watanabe ; Yui Nakata ; Koji Ohara ; Motohiko Murakami ; Matthew G. Tucker ; Marshall T. McDonnell ; Hirohisa Oda ; Takehiko Ishikawa

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Yuta Shuseki, Shinji Kohara, Tomoaki Kaneko, Keitaro Sodeyama, Yohei Onodera, Chihiro Koyama, Atsunobu Masuno, Shunta Sasaki, Shohei Hatano, Motoki Shiga, Ippei Obayashi, Yasuaki Hiraoka, Junpei T. Okada, Akitoshi Mizuno, Yuki Watanabe, Yui Nakata, Koji Ohara, Motohiko Murakami, Matthew G. Tucker, Marshall T. McDonnell, Hirohisa Oda, Takehiko Ishikawa. Atomic and Electronic Structure in MgO–SiO2. The Journal of Physical Chemistry A. 2024, 128 (4), 716-726. https://doi.org/10.1021/acs.jpca.3c05561
SAMURAI

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(abstract)

Understanding disordered structure is difficult due to insufficient information in experimental data. Here we overcome this issue by using a combination of diffraction and simulation to investigate oxygen packing and network topology in glassy (g-) and liquid (l-) MgO–SiO2 based on a comparison with the crystalline topology. We find that packing of oxygen atoms in Mg2SiO4 is larger than that in MgSiO3, and that of the glasses larger than that of the liquids. Moreover, topological analysis suggests that topological similarity between crystalline (c)- and g-(l-) Mg2SiO4 is the signature of low glass forming ability (GFA) and high GFA g-(l) MgSiO3 shows a unique glass topology, which is different from c-MgSiO3. We also find that the lowest occupied molecular orbital (LUMO) is occupied by a void site of magnesium atom arising from decreased oxygen coordination, which is far away from crystalline oxides in which LUMO is occupied by oxygen’s 3s.

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Keyword: Glass, Structure, X-ray diffraction, Neutron diffraction

Date published: 2024-02-01

Publisher: American Chemical Society (ACS)

Journal:

  • The Journal of Physical Chemistry A (ISSN: 15205215) vol. 128 issue. 4 p. 716-726

Funding:

  • Japan Society for the Promotion of Science 19K05648
  • Japan Society for the Promotion of Science 20H05878
  • Japan Society for the Promotion of Science 20H05881
  • Japan Society for the Promotion of Science 20H05884
  • Japan Society for the Promotion of Science 20H05882

Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1021/acs.jpca.3c05561

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Updated at: 2024-04-01 12:30:33 +0900

Published on MDR: 2024-04-01 12:30:33 +0900

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