Atomic and Electronic Structure in MgO–SiO<sub>2</sub>

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

論文 Atomic and Electronic Structure in MgO–SiO₂

Yuta Shuseki (National Institute for Materials Science) ; Shinji Kohara (National Institute for Materials Science) ; Tomoaki Kaneko ; Keitaro Sodeyama (National Institute for Materials Science) ; Yohei Onodera (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

shuseki-et-al-2024-atomic-and-electronic-structure-in-mgo-sio2.pdf

Download file (4.18MB)
Download as zip (3.7MB)

コレクション

引用

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.

(BibTeX)

説明:

(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.

権利情報: