Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts.
作者： N. Jakse , M. Bouhadja , J. Kozaily , J. W. E. Drewitt , L. Hennet
DOI: 10.1063/1.4766920
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摘要: In the present work structural properties of low silica content calcium aluminosilicate melts with concentration ratio CaO/Al2O3 = 1 are investigated in liquid and undercooled states by neutron diffraction experiments ab initio molecular dynamics simulations. The results show presence AlO5 units triclusters as well non-bridging oxygen fully charge balanced compositions. Moreover, our findings allow us to identify a possible interplay between these units. Finally, we discuss influence defective on tetrahedral network more particularly their implication evolution viscosity fragility.
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