(emslj2)Structure of Borate Glasses
EMSL Project ID
2212
Abstract
A first step in developing borate interaction potentials is to carry out a structural study using DFT-MD methods to explore the persistence of boroxol rings in borate glasses. The persistence of boroxol rings in a borate melt can be studied by MD simulations using empirical potentials. However, the complexity of an environmentally dependent potential model does not lead to a straightforward generalization that makes the potential transferable to mixtures, such as boro-silicate glasses. Thus, alternative forms of empirical potentials must be considered. In an initial study, a subset of the boron atoms are placed in the boroxol ring structure. The percentage of boron atoms in boroxol rings are varied to create several initial configurations. These systems are then allowed to evolve by following a glass forming schedule and by high temperature annealing. The effects of initial configuration and the temperature history on the final structure will be determined. The desire is to use these calculations to modify and refine empirical potentials of borates. Then, boro-silicate and alumino-boro-silicate glasses can be simulated to validate the effectiveness of these modified potentials.
Project Details
Project type
Capability Research
Start Date
2001-05-24
End Date
2002-10-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members