The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study

FeO and Fe 2 O 3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe 2 O 3 on the structure and properties of SiO 2 -CaO-Al 2 O 3 -FeO (Fe 2 O 3 ) systems. The bond length and coor...

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Bibliographic Details
Published in:JOM (1989) 2022-11, Vol.74 (11), p.4162-4173
Main Authors: Ma, Shufang, Ren, Shan, Li, Kejiang, Zhang, Jianliang, Jiang, Chunhe, Bi, Zhisheng, Sun, Minmin
Format: Article
Language:English
Subjects:
Aluminosilicates
Aluminum oxide
Aluminum silicates
Chemistry/Food Science
Coordination numbers
Diffusion coefficient
Dynamic structural analysis
Earth Sciences
Engineering
Environment
Ferric ions
Ferric oxide
Influence
Iron oxides
Molecular dynamics
Molecular structure
Oxygen
Physics
Polymerization
Recent Advances in Multicomponent Alloys and Ceramics
Silica
Silicon dioxide
Simulation
Slag
Viscosity
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Summary:FeO and Fe 2 O 3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe 2 O 3 on the structure and properties of SiO 2 -CaO-Al 2 O 3 -FeO (Fe 2 O 3 ) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe 2 O 3 ), but FeO and Fe 2 O 3 have opposite effects on the CNs of Al-O bond. The more the Fe 3+ ion is, the closer the CN is to 4. The ability of Fe 3+ ions to reduce bridging oxygen (BO) is greater than that of Fe 2+ ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe 2 O 3 ) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.
ISSN:1047-4838
1543-1851
DOI:10.1007/s11837-022-05309-w