Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study
M Bouhadja and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 138, 224510 (2013).
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.
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