Molecular dynamics simulations of calcium aluminate glasses

摘要

Molecular dynamics simulations of a series of calcium aluminate glasses have been carried out using empirical potentials with a covalent term. The simulations closely reproduce the total neutron correlation function of glasses with 30 and 38 mol% Al2O3 and physical properties such as elastic constants. For compositions close to the eutectic 37 mol% Al2O3, aluminum is tetrahedrally coordinated by oxygen, but the proportion of five-fold and six-fold coordination and also edge-sharing tetrahedra gradually increases with increasing Al2O3 content. The coordination number for oxygen around calcium atoms is close to 6 and this involves a larger coordination at a shorter, well-defined distance, followed by a smaller coordination with a broader range of distances. When the Al2O3 content decreases, the calcium aluminate structure becomes depolymerised and the average ring size increases. Also reported is an X-ray photoelectron spectroscopy measurement on a glass sample with 38 mol% Al2O3, which,shows that 38.6 +/- 0.9% of the oxygens are non-bridging, in excellent agreement with the simulations. (c) 2006 Elsevier B.V. All rights reserved.