Potentials are optimized to minimize stress and energy. Then properties are calculated. Tables below show results. Difference with experiment is indicated in parentheses as percent difference. Teter-KS potential gives the best overall results.
Potentials are fit to lattice parameters and elastic properties.
Then solid is relaxed and properties are calculated. There are seven potential parameters for BKS and Teter-KS, and 9 parameters for CMAS and TTAM potentials. We have 71 experimental values of cell sizes and elastic constants to fit these values. This means that the parameter space is quite large, and many different potentials can be obtained. The goal is to obtain a potential that can model different silica polymorphs.