Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

被引：83

作者：

Jakse, N. ^{[1
]}

Bouhadja, M. ^{[1
]}

Kozaily, J. ^{[2
,3
]}

Drewitt, J. W. E. ^{[2
]}

Hennet, L. ^{[2
]}

Neuville, D. R. ^{[4
]}

Fischer, H. E. ^{[3
]}

Cristiglio, V. ^{[3
]}

Pasturel, A. ^{[1
]}

机构：

[1] Grenoble INP, UMR CNRS 5266, Lab Sci & Ingn Mat & Proc SIMAP, F-38402 St Martin Dheres, France

[2] CEMHTI, F-45071 Orleans 2, France

[3] Inst Max Von Laue Paul Langevin, Grenoble 9, France

[4] CNRS Inst Phys Globe Paris, F-75005 Paris 05, France

来源：

APPLIED PHYSICS LETTERS | 2012年 / 101卷 / 20期

关键词：

ab initio calculations; aluminium compounds; calcium compounds; liquid structure; molecular dynamics method; neutron diffraction; silicon compounds; undercooling; viscosity; RAY-ABSORPTION SPECTROSCOPY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; GLASS-TRANSITION; TEMPERATURE; NMR; ALUMINATE; DEPENDENCE; SPECIATION; LIQUIDS;

D O I：

10.1063/1.4766920

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4766920]

引用

页数：5

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