Total energy calculations of borate glass samples with fixed fraction of boroxol rings are carried out using density function theory. In this work, the method of preparation of the samples is described and preliminary results are presented. This work suggests that initial structures may strongly affect simulation results, although further work is needed.
Revised: November 10, 2005 |
Published: June 1, 2003
Citation
Park B., E.J. Bylaska, and L.R. Corrales. 2003.Energy Dependence of Vitreous B2O3 On Boroxol Ring Concentration.Physics and Chemistry of Glasses 44, no. 3:174-177.PNNL-SA-41203.