Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2013

Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study

Résumé

The structural and dynamic properties of calcium aluminosilicate (CaO-Al2O3)(1-x)(SiO2)(x) melts with low silica content, namely, along the concentration ratio R = 1 are studied by classical molecular dynamics. An empirical potential has been developed here on the basis of our previous ab initio molecular dynamics. The new potential gives a description of the structural as well as the dynamics with a good accuracy. The self-intermediate scattering function and associated a-relaxation times are analyzed within the mode-coupling theory. Our results indicate a decrease of the fragility whose structural origin is a reduction of the number of fivefold coordinated Al atoms and non-bridging oxygen. (C) 2013 AIP Publishing LLC.

Domaines

Matériaux
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Dates et versions

hal-00869665 , version 1 (03-10-2013)

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Citer

M. Bouhadja, N. Jakse, A. Pasturel. Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study. The Journal of Chemical Physics, 2013, 138 (22), pp.204702. ⟨10.1063/1.4809523⟩. ⟨hal-00869665⟩
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