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

N. Jakse; M. Bouhadja; J. Kozaily; J. W. E. Drewitt; L. Hennet; D. R. Neuville; H. E. Fischer; V. Cristiglio; A. Pasturel

doi:10.1063/1.4766920

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

N. Jakse^*
, M. Bouhadja
, J. Kozaily
, J. W. E. Drewitt
, L. Hennet
, D. R. Neuville
, H. E. Fischer
, V. Cristiglio
, A. Pasturel

^*Corresponding author for this work

School of Earth Sciences

Research output: Contribution to journal › Article (Academic Journal) › peer-review

111 Citations (Scopus)

Abstract

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]

Original language	English
Article number	201903
Journal	Applied Physics Letters
Volume	101
DOIs	https://doi.org/10.1063/1.4766920
Publication status	Published - 12 Nov 2012

Keywords

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

Access to Document

10.1063/1.4766920

Handle.net

Persistent link

Cite this

@article{262fb61d5e8a4c27a9d091a340cb4d4d,

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

abstract = "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]",

keywords = "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",

author = "N. Jakse and M. Bouhadja and J. Kozaily and Drewitt, \{J. W. E.\} and L. Hennet and Neuville, \{D. R.\} and Fischer, \{H. E.\} and V. Cristiglio and A. Pasturel",

year = "2012",

month = nov,

day = "12",

doi = "10.1063/1.4766920",

language = "English",

volume = "101",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics (AIP)",

}

TY - JOUR

T1 - Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

AU - Jakse, N.

AU - Bouhadja, M.

AU - Kozaily, J.

AU - Drewitt, J. W. E.

AU - Hennet, L.

AU - Neuville, D. R.

AU - Fischer, H. E.

AU - Cristiglio, V.

AU - Pasturel, A.

PY - 2012/11/12

Y1 - 2012/11/12

N2 - 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]

AB - 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]

KW - ab initio calculations

KW - aluminium compounds

KW - calcium compounds

KW - liquid structure

KW - molecular dynamics method

KW - neutron diffraction

KW - silicon compounds

KW - undercooling

KW - viscosity

KW - RAY-ABSORPTION SPECTROSCOPY

KW - TOTAL-ENERGY CALCULATIONS

KW - WAVE BASIS-SET

KW - GLASS-TRANSITION

KW - TEMPERATURE

KW - NMR

KW - ALUMINATE

KW - DEPENDENCE

KW - SPECIATION

KW - LIQUIDS

U2 - 10.1063/1.4766920

DO - 10.1063/1.4766920

M3 - Article (Academic Journal)

SN - 0003-6951

VL - 101

JO - Applied Physics Letters

JF - Applied Physics Letters

M1 - 201903

ER -

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

Abstract

Keywords

Access to Document

Handle.net

Fingerprint

Cite this