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Title: New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

Abstract

Here, we apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contain lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by means of ab initio molecular dynamics simulations and density and elastic modulus of glass at room temperature from experiments. The new interaction potentials are able to reproduce reliably the structure and various mechanical and vibrational properties over a wide range of compositions for binary silicates. Previously, we tested these potentials for various ternary systems and find that they are transferable and can be mixed, thus allowing us to reproduce and predict the structure and properties of multicomponent glasses.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3]
  1. Rensselaer Polytechnic Inst., Troy, NY (United States); Montpellier Univ. 2 (France)
  2. Rensselaer Polytechnic Inst., Troy, NY (United States)
  3. Montpellier Univ. 2 (France)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1580826
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Sundararaman, Siddharth, Huang, Liping, Ispas, Simona, and Kob, Walter. New interaction potentials for alkali and alkaline-earth aluminosilicate glasses. United States: N. p., 2019. Web. doi:10.1063/1.5079663.
Sundararaman, Siddharth, Huang, Liping, Ispas, Simona, & Kob, Walter. New interaction potentials for alkali and alkaline-earth aluminosilicate glasses. United States. doi:10.1063/1.5079663.
Sundararaman, Siddharth, Huang, Liping, Ispas, Simona, and Kob, Walter. Fri . "New interaction potentials for alkali and alkaline-earth aluminosilicate glasses". United States. doi:10.1063/1.5079663.
@article{osti_1580826,
title = {New interaction potentials for alkali and alkaline-earth aluminosilicate glasses},
author = {Sundararaman, Siddharth and Huang, Liping and Ispas, Simona and Kob, Walter},
abstractNote = {Here, we apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contain lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by means of ab initio molecular dynamics simulations and density and elastic modulus of glass at room temperature from experiments. The new interaction potentials are able to reproduce reliably the structure and various mechanical and vibrational properties over a wide range of compositions for binary silicates. Previously, we tested these potentials for various ternary systems and find that they are transferable and can be mixed, thus allowing us to reproduce and predict the structure and properties of multicomponent glasses.},
doi = {10.1063/1.5079663},
journal = {Journal of Chemical Physics},
number = 15,
volume = 150,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
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