skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Application of empirical ionic models to SiO/sub 2/ liquid: potential model approximations and integration of SiO/sub 2/ polymorph data

Abstract

Structural and thermodynamic properties of crystalline SiO/sub 2/ and SiO/sub 2/ liquid have been examined with Monte Carlo (MC), molecular dynamics (MD), and energy minimization (EM) calculations using several ionic potential models obtained from the literature. The MC and MD methods calculate the same structural and thermodynamic properties for liquids when the same potential model is used. The EWALD (1921) method of calculating coulomb interactions reproduced most successfully the structure of liquid silica. The system internal energies show that liquid structures derived from random starting configurations can be metastable relative to structures calculated from crystalline starting configurations. The static lattice properties of the polymorphs alpha-quartz, coesite, and stishovite were used to evaluate further the accuracy of different sets of repulsive parameters for the full Ewald ionic model. Most of the models studied reproduced poorly the measured structures and elastic constants of the polymorphs. By using additional information to constrain the parameterization of the ionic model, such as estimated bond strengths and static properties of the silica polymorphs, a model more representative of the interparticle interactions may be obtained.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest Labs., Richland, WA (USA)
OSTI Identifier:
6992527
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Geochim. Cosmochim. Acta; (United States)
Additional Journal Information:
Journal Volume: 51:5
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; SILICA; GEOCHEMISTRY; MOLECULAR STRUCTURE; THERMODYNAMIC PROPERTIES; SILICATES; CRYSTAL LATTICES; CRYSTAL MODELS; MONTE CARLO METHOD; QUANTITATIVE CHEMICAL ANALYSIS; STRUCTURAL CHEMICAL ANALYSIS; CHALCOGENIDES; CHEMICAL ANALYSIS; CHEMISTRY; CRYSTAL STRUCTURE; MATHEMATICAL MODELS; MINERALS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; SILICON COMPOUNDS; SILICON OXIDES; 580400* - Geochemistry- (-1989); 580300 - Mineralogy, Petrology, & Rock Mechanics- (-1989)

Citation Formats

Erikson, R L, and Hostetler, C J. Application of empirical ionic models to SiO/sub 2/ liquid: potential model approximations and integration of SiO/sub 2/ polymorph data. United States: N. p., 1987. Web. doi:10.1016/0016-7037(87)90213-4.
Erikson, R L, & Hostetler, C J. Application of empirical ionic models to SiO/sub 2/ liquid: potential model approximations and integration of SiO/sub 2/ polymorph data. United States. doi:10.1016/0016-7037(87)90213-4.
Erikson, R L, and Hostetler, C J. Fri . "Application of empirical ionic models to SiO/sub 2/ liquid: potential model approximations and integration of SiO/sub 2/ polymorph data". United States. doi:10.1016/0016-7037(87)90213-4.
@article{osti_6992527,
title = {Application of empirical ionic models to SiO/sub 2/ liquid: potential model approximations and integration of SiO/sub 2/ polymorph data},
author = {Erikson, R L and Hostetler, C J},
abstractNote = {Structural and thermodynamic properties of crystalline SiO/sub 2/ and SiO/sub 2/ liquid have been examined with Monte Carlo (MC), molecular dynamics (MD), and energy minimization (EM) calculations using several ionic potential models obtained from the literature. The MC and MD methods calculate the same structural and thermodynamic properties for liquids when the same potential model is used. The EWALD (1921) method of calculating coulomb interactions reproduced most successfully the structure of liquid silica. The system internal energies show that liquid structures derived from random starting configurations can be metastable relative to structures calculated from crystalline starting configurations. The static lattice properties of the polymorphs alpha-quartz, coesite, and stishovite were used to evaluate further the accuracy of different sets of repulsive parameters for the full Ewald ionic model. Most of the models studied reproduced poorly the measured structures and elastic constants of the polymorphs. By using additional information to constrain the parameterization of the ionic model, such as estimated bond strengths and static properties of the silica polymorphs, a model more representative of the interparticle interactions may be obtained.},
doi = {10.1016/0016-7037(87)90213-4},
journal = {Geochim. Cosmochim. Acta; (United States)},
number = ,
volume = 51:5,
place = {United States},
year = {1987},
month = {5}
}