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

N. Jakse | Zendy; Mohammed Bouhadja | Zendy; Jad Kozaily | Zendy; James W. E. Drewitt | Zendy; Louis Hennet | Zendy; Daniel R. Neuville | Zendy; Henry E. Fischer | Zendy; Viviana Cristiglio | Zendy; A. Pasturel | Zendy

Open Access

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

Author(s) -

N. Jakse,

Mohammed Bouhadja,

Jad Kozaily,

James W. E. Drewitt,

Louis Hennet,

Daniel R. Neuville,

Henry E. Fischer,

Viviana Cristiglio,

A. Pasturel

Publication year - 2012

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.4766920

Subject(s) - calcium aluminosilicate , aluminosilicate , neutron diffraction , materials science , fragility , oxygen , molecular dynamics , coordination number , ab initio , ab initio quantum chemistry methods , chemical physics , crystallography , chemistry , computational chemistry , crystal structure , molecule , catalysis , ion , organic chemistry

International audienceIn 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

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