Atomic and Electronic Structure in MgO–SiO₂
OPEN ACCESS
Loading...
Author / Producer
Date
2024-02-01
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
OPEN ACCESS
Data
Rights / License
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 is 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 unoccupied molecular orbital (LUMO) is a free electron-like state at 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 orbital state in g- and l-MgO–SiO₂, suggesting that electronic structure does not play an important role to determine GFA. We finally concluded the GFA of MgO–SiO₂ binary is dominated by the atomic structure in terms of network topology.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
128 (4)
Pages / Article No.
716 - 726
Publisher
American Chemical Society
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Amorphous materials; Chemical structure; Liquids; Oxygen; X-rays
Organisational unit
09495 - Murakami, Motohiko / Murakami, Motohiko