Structural model for sodium silicate glass
A periodic model of sodium silicate glass (Na/sub 2/O x 2 SiO/sub 2/) was constructed by relaxing a trial structure on computer to an elastic energy minimum. To create the initial structure, the authors started with a continuous random network SiO/sub 2/ model which had been developed earlier, then Na/sub 7/O units were substituted for SiO/sub 2/ units until the correct proportions had been reached. The unit cell has 162 atoms and the size has been adjusted so that the mass density is close to the experimental value for silicate glass. Two types of potentials were used in the relaxation process. A Keating (directional) type was used for the Si-O network interaction while a Lennard-Jones type potential was used for this O-Na terms. Additionally, the hard sphere part of the Lennard-Jones potential was used for Na-Na, Si-Na, and Si-Si interactions. By examining the total and partial radial distribution functions and comparing them to published experimental results, the authors can show that their relaxed structure is a viable model for the Na/sub 2/O x 2 SiO/sub 2/ glass system.
- Research Organization:
- Univ. of Missouri, Kansas City
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 6615983
- Report Number(s):
- CONF-8511278-
- Journal Information:
- Appl. Phys. Commun.; (United States), Vol. 6:1; Conference: 33. annual Midwest solid state conference, Kansas City, MO, USA, 8 Nov 1985
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GLASS
MATHEMATICAL MODELS
SILICON OXIDES
SODIUM OXIDES
COMPUTERIZED SIMULATION
LENNARD-JONES POTENTIAL
ALKALI METAL COMPOUNDS
CHALCOGENIDES
OXIDES
OXYGEN COMPOUNDS
POTENTIALS
SILICON COMPOUNDS
SIMULATION
SODIUM COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies