Structural model for sodium silicate glass
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Missouri, Kansas City
- OSTI Identifier:
- 6615983
- Report Number(s):
- CONF-8511278-
Journal ID: CODEN: APCOD
- DOE Contract Number:
- FG02-84ER45170
- Resource Type:
- Journal Article
- Journal Name:
- Appl. Phys. Commun.; (United States)
- Additional Journal Information:
- Journal Volume: 6:1; Conference: 33. annual Midwest solid state conference, Kansas City, MO, USA, 8 Nov 1985
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 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
Citation Formats
Murray, R A, and Ching, W Y. Structural model for sodium silicate glass. United States: N. p., 1986.
Web.
Murray, R A, & Ching, W Y. Structural model for sodium silicate glass. United States.
Murray, R A, and Ching, W Y. 1986.
"Structural model for sodium silicate glass". United States.
@article{osti_6615983,
title = {Structural model for sodium silicate glass},
author = {Murray, R A and Ching, W Y},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/6615983},
journal = {Appl. Phys. Commun.; (United States)},
number = ,
volume = 6:1,
place = {United States},
year = {Wed Jan 01 00:00:00 EST 1986},
month = {Wed Jan 01 00:00:00 EST 1986}
}