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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Chemical dependence of network topology of calcium aluminosilicate glasses: a computer simulation study
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Chemical dependence of network topology of calcium aluminosilicate glasses: a computer simulation study

机译：铝硅酸钙玻璃网络拓扑的化学依赖性：计算机模拟研究

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Molecular dynamics and reverse Monte Carlo simulations are used to investigate the structure of calcium aluminosilicate glasses with low silica content. The polymerized network is close to that expected from a random distribution for all compositions with important amount of Al-O-Al linkages. Minor species such as triclusters and free oxygen atoms are present. The main structural variations are the changes in the ring size distribution or the Q" distribution. The ring statistics indicate the presence of 4-membered rings, with larger rings at high silica content. We observe that Al enters preferentially the tetrahedral polymerized units with increasing SiO2. A noteworthy structural property of the structure of these glasses is the presence of a significant amount of non-bridging oxygens, even in the fully charge-compensated glasses. The Ca environment correspond to a distorted polyhedra with seven oxygen neighbors. The variation of the glass transition temperature of these glasses are explained based on the preference of Al for more polymerized sites and the structural role of Ca. (C) 2003 Elsevier B.V. All rights reserved. [References: 51]
机译：分子动力学和反向蒙特卡洛模拟用于研究低二氧化硅含量的铝硅酸钙玻璃的结构。对于具有重要量的Al-O-Al键的所有组合物，聚合网络接近于随机分布所预期的网络。存在次要物种，例如三氯乙烷和游离氧原子。主要的结构变化是环尺寸分布或Q“分布的变化。环的统计数据表明存在4元环，在高二氧化硅含量下具有较大的环。我们观察到，Al优先进入四面体聚合单元SiO2。这些玻璃结构的一个值得注意的结构特性是，即使在完全电荷补偿的玻璃中，也存在大量的非桥连氧。Ca环境对应于具有七个氧邻域的扭曲多面体。这些玻璃的玻璃化转变温度是根据Al对更多聚合部位的偏爱以及Ca的结构作用来解释的。（C）2003 Elsevier BV保留所有权利[参考文献：51]

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