Energy Dependence of Vitreous B2O3 On Boroxol Ring Concentration
Journal Article
·
· Physics and Chemistry of Glasses, 44(3):174-177
OSTI ID:15010647
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.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15010647
- Report Number(s):
- PNNL-SA-41203; 2392; KC0301020
- Journal Information:
- Physics and Chemistry of Glasses, 44(3):174-177, Journal Name: Physics and Chemistry of Glasses, 44(3):174-177
- Country of Publication:
- United States
- Language:
- English
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