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

Shufang Ma; Shan Ren; Kejiang Li; Jianliang Zhang; Chunhe Jiang; Zhisheng Bi; Minmin Sun

doi:10.1007/s11837-022-05309-w

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

Shufang Ma
, Shan Ren
, Kejiang Li
, Jianliang Zhang
, Chunhe Jiang
, Zhisheng Bi
, Minmin Sun

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

FeO and Fe₂O₃ represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe₂O₃ on the structure and properties of SiO₂-CaO-Al₂O₃-FeO (Fe₂O₃) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe₂O₃), but FeO and Fe₂O₃ have opposite effects on the CNs of Al-O bond. The more the Fe³⁺ ion is, the closer the CN is to 4. The ability of Fe³⁺ ions to reduce bridging oxygen (BO) is greater than that of Fe²⁺ 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 (Fe₂O₃) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.

Original language	English
Pages (from-to)	4162-4173
Number of pages	12
Journal	JOM
Volume	74
Issue number	11
DOIs	https://doi.org/10.1007/s11837-022-05309-w
State	Published - Nov 2022
Externally published	Yes

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

abstract = "FeO and Fe2O3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe2O3 on the structure and properties of SiO2-CaO-Al2O3-FeO (Fe2O3) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe2O3), but FeO and Fe2O3 have opposite effects on the CNs of Al-O bond. The more the Fe3+ ion is, the closer the CN is to 4. The ability of Fe3+ ions to reduce bridging oxygen (BO) is greater than that of Fe2+ 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 (Fe2O3) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.",

author = "Shufang Ma and Shan Ren and Kejiang Li and Jianliang Zhang and Chunhe Jiang and Zhisheng Bi and Minmin Sun",

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month = nov,

doi = "10.1007/s11837-022-05309-w",

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T1 - The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System

T2 - A Molecular Dynamics Study

AU - Ma, Shufang

AU - Ren, Shan

AU - Li, Kejiang

AU - Zhang, Jianliang

AU - Jiang, Chunhe

AU - Bi, Zhisheng

AU - Sun, Minmin

PY - 2022/11

Y1 - 2022/11

N2 - FeO and Fe2O3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe2O3 on the structure and properties of SiO2-CaO-Al2O3-FeO (Fe2O3) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe2O3), but FeO and Fe2O3 have opposite effects on the CNs of Al-O bond. The more the Fe3+ ion is, the closer the CN is to 4. The ability of Fe3+ ions to reduce bridging oxygen (BO) is greater than that of Fe2+ 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 (Fe2O3) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.

AB - FeO and Fe2O3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe2O3 on the structure and properties of SiO2-CaO-Al2O3-FeO (Fe2O3) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe2O3), but FeO and Fe2O3 have opposite effects on the CNs of Al-O bond. The more the Fe3+ ion is, the closer the CN is to 4. The ability of Fe3+ ions to reduce bridging oxygen (BO) is greater than that of Fe2+ 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 (Fe2O3) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.

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DO - 10.1007/s11837-022-05309-w

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AN - SCOPUS:85128830891

SN - 1047-4838

VL - 74

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EP - 4173

JO - JOM

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IS - 11

ER -

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

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