Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts.
Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts.
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DOI：
10.1063/1.4766920
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发表时间：
2012-11
影响因子：
4
通讯作者：
N. Jakse;M. Bouhadja;J. Kozaily;J. W. Drewitt;L. Hennet;D. Neuville;H. Fischer;V. Cristiglio;
中科院分区：
文献类型：
--
作者：
N. Jakse;M. Bouhadja;J. Kozaily;J. W. Drewitt;L. Hennet;D. Neuville;H. Fischer;V. Cristiglio;
本文采用中子衍射实验和从头算分子动力学模拟方法研究了CaO/Al_2O_3 = 1的低硅铝硅酸钙熔体在液态和过冷态下的结构性质。结果表明在完全电荷平衡的组合物中存在AlO 5单元和三簇以及非桥接氧。此外，我们的研究结果使我们能够确定这些结构单元之间可能的相互作用。最后，我们讨论了这些缺陷结构单元对四面体网络性质的影响，特别是它们对粘度和脆性演化的影响。
In the present work the structural properties of low silica content calcium aluminosilicate melts with concentration ratio CaO/Al2O3 = 1 are investigated in the liquid and undercooled states by neutron diffraction experiments and ab initio molecular dynamics simulations. The results show the presence of AlO5 units and triclusters as well as non-bridging oxygen in the fully charge balanced compositions. Moreover, our findings allow us to identify a possible interplay between these structural units. Finally, we discuss the influence of these defective structural units on the properties of tetrahedral network and more particularly their implication on the evolution of the viscosity and the fragility.