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

MDR Open Deposited

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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  • 18/01/2024
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