分子动力学探究Fe^3＋对CaO-Al2O3-SiO2系微晶玻璃微观结构的影响  

Effect of Fe^(3+) on Microstructure of Ca O-Al_2O_3-SiO_2 System Glass Ceramics by Molecular Dynamics

作　　者：王健健[1,2] 刘立强[1,2] 胡文广[1,2] 郝建林[1,2] 崔凯旋[1,2] 孙明杰[1,2] 

机构地区：[1]山东省绿色建筑协同中心,山东建筑大学,济南250101 [2]山东建筑大学材料科学与工程学院,济南250101

出　　处：《中国陶瓷》2017年第4期30-33,共4页China Ceramics

摘　　要：利用分子动力学模拟的方法模拟了Fe^(3+)在CaO-Al_2O_3-SiO_2系微晶玻璃中的行为,从键长分布、均方位移和桥氧数量变化等角度分析了不同组分的微观结构变化。研究发现:Fe^(3+)含量的变化对Si-O键没有太大影响,包括键长和峰形,但Fe^(3+)含量的变化对Al-O键的影响较大,随着Fe^(3+)含量的增加,Al-O的键长分布更广,峰形也发生了一定的变化,有向双峰转化的趋势;在对体系中网络结构的桥氧分析中可知,Si-O-Al最多占到桥氧数量的53%,随着Fe含量的增加,更多的Fe^(3+)参与硅酸盐网络的构建,形成[FeO_4],导致Fe^(3+)的均方位移降低。The behavior of Fe^3＋ in CaO-Al2O3-SiO2 glass ceramics was simulated by molecular dynamics simulation. The microstructure changes of different components were analyzed from the angle of bond length distribution, mean square displacement and Bridge oxygen quantity change. Research shows that the change of Fe^3＋ content has little effect on the Si-O bond, including the bond length and the bond shape. But the change of Fe^3＋ content has a great influence on the Al-O bond. With the increase of Fe^3＋ content, the Al-O bond length becomes more widely distributed, the shape has also been changed into the trend of double peak. In the analysis of the oxygen content of the CAS system silicate network structure, Si-O-Al accounts for 53% of the number of oxygen bridges.With the increase of Fe content, more Fe^3＋ is involved in the construction of the silicate network, which forms [FeO4] and leads to the decrease of the mean square displacement of Fe^3＋.

关 键 词：分子动力学 钙铝硅系 FE^3+ 微晶玻璃 微观结构 

分 类 号：TQ171.733[化学工程—玻璃工业]