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Title: Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1)

Abstract

The amorphous silica (a‐SiO 2 ) and germania (a‐GeO 2 ) have a wide range of applications in glass industry. Based on a previously constructed near‐perfect continuous random network model with 1296 atoms and periodic boundary conditions, we extend our study to amorphous Si 1− x G e x O 2 models of homogeneous random substitution of Si by Ge with x ranging from 0 to 1. We have calculated the structural, electronic, mechanical, and optical properties for the series by using the first‐principles density functional theory methods. The x ‐dependence of the variations in the properties is analyzed and critically compared with available experimental data. The mass density, volume, total bond order density, bulk mechanical properties, and refractive index are found to vary linearly as a function of x . For x = 0.5, we have also constructed six different kinds of particle immersion models to test the effect of inclusion of spherical particles of one glass of different sizes in the medium of the other glass on their physical properties. It is shown that particle sizes do affect the properties of particle immersion. Our calculations provide deep insight on the properties of mixture andmore » nanocomposites of a‐SiO 2 and a‐GeO 2 glasses.« less

Authors:
 [1];  [1];  [1];
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  1. Department of Physics and Astronomy University of Missouri‐Kansas City Kansas City Missouri 64110
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1400574
Grant/Contract Number:  
DE‐SC008176; DE‐AC03‐76SF00098
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society Journal Volume: 99 Journal Issue: 11; Journal ID: ISSN 0002-7820
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English

Citation Formats

Baral, Khagendra, Adhikari, Puja, Ching, Wai‐Yim, and Sinnott, ed., S. Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1). United States: N. p., 2016. Web. doi:10.1111/jace.14386.
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Baral, Khagendra, Adhikari, Puja, Ching, Wai‐Yim, & Sinnott, ed., S. Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1). United States. https://doi.org/10.1111/jace.14386
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Baral, Khagendra, Adhikari, Puja, Ching, Wai‐Yim, and Sinnott, ed., S. Thu . "Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1)". United States. https://doi.org/10.1111/jace.14386.
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@article{osti_1400574,
title = {Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1)},
author = {Baral, Khagendra and Adhikari, Puja and Ching, Wai‐Yim and Sinnott, ed., S.},
abstractNote = {The amorphous silica (a‐SiO 2 ) and germania (a‐GeO 2 ) have a wide range of applications in glass industry. Based on a previously constructed near‐perfect continuous random network model with 1296 atoms and periodic boundary conditions, we extend our study to amorphous Si 1− x G e x O 2 models of homogeneous random substitution of Si by Ge with x ranging from 0 to 1. We have calculated the structural, electronic, mechanical, and optical properties for the series by using the first‐principles density functional theory methods. The x ‐dependence of the variations in the properties is analyzed and critically compared with available experimental data. The mass density, volume, total bond order density, bulk mechanical properties, and refractive index are found to vary linearly as a function of x . For x = 0.5, we have also constructed six different kinds of particle immersion models to test the effect of inclusion of spherical particles of one glass of different sizes in the medium of the other glass on their physical properties. It is shown that particle sizes do affect the properties of particle immersion. Our calculations provide deep insight on the properties of mixture and nanocomposites of a‐SiO 2 and a‐GeO 2 glasses.},
doi = {10.1111/jace.14386},
journal = {Journal of the American Ceramic Society},
number = 11,
volume = 99,
place = {United States},
year = {Thu Jul 28 00:00:00 EDT 2016},
month = {Thu Jul 28 00:00:00 EDT 2016}
}
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Journal Article:
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Accepted Manuscript (Publisher)
Publisher's Version of Record
https://doi.org/10.1111/jace.14386
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