title: Structural and dynamic properties of calcium aluminosilicate melts: a molecular dynamics study.
abstract: 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 α-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.
authors.affiliation: Laboratoire Sciences et Ingénierie, Matériaux et Procédés (SIMAP), UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
authors.forename: M
authors.initials: M
authors.lastname: Bouhadja
authors.forename: N
authors.initials: N
authors.lastname: Jakse
authors.forename: A
authors.initials: A
authors.lastname: Pasturel