自然键轨道
硅酸铝
价(化学)
离子
氧气
协调数
分子动力学
化学
氧化物
无机化学
结晶学
材料科学
密度泛函理论
计算化学
催化作用
有机化学
作者
Shufang Ma,Shan Ren,Kejiang Li,Jianliang Zhang,Chunhe Jiang,Zhisheng Bi,Minmin Sun
出处
期刊:JOM
[Springer Nature]
日期:2022-04-27
卷期号:74 (11): 4162-4173
标识
DOI:10.1007/s11837-022-05309-w
摘要
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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