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Title: Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Abstract

Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, simulations of boron oxide (B2O3)‐containing oxide glasses pose a challenge due to the lack of reliable empirical potentials. This paper reports development of a set of partial charge pairwise composition‐dependent potentials for boron‐related interactions that enable simulations of multicomponent borosilicate glasses, together with some of the existing parameters. This set of potentials was tested in sodium borate glasses and sodium borosilicate glasses and it is shown capable to describe boron coordination change with glass composition in wide composition ranges. Structure features such as boron N4 value, density, Qn species distribution, fraction of non‐bridging oxygen around boron and silicon, total correlation function, and bond angle distribution function were calculated and compared with available experimental data. Mechanical properties of the simulated glasses calculated with the new potential also show good agreement with experiments. Therefore, this new set of potential can be used to simulate boron oxide‐containing multicomponent glasses including those with wide industrial and technology applications.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Materials Science and Engineering University of North Texas Denton Texas
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1566708
DOE Contract Number:  
SC0016584
Resource Type:
Journal Article
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 102; Journal Issue: 5; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
nuclear, defects, corrosion

Citation Formats

Deng, Lu, and Du, Jincheng. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. United States: N. p., 2018. Web. doi:10.1111/jace.16082.
Deng, Lu, & Du, Jincheng. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. United States. doi:10.1111/jace.16082.
Deng, Lu, and Du, Jincheng. Mon . "Development of boron oxide potentials for computer simulations of multicomponent oxide glasses". United States. doi:10.1111/jace.16082.
@article{osti_1566708,
title = {Development of boron oxide potentials for computer simulations of multicomponent oxide glasses},
author = {Deng, Lu and Du, Jincheng},
abstractNote = {Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, simulations of boron oxide (B2O3)‐containing oxide glasses pose a challenge due to the lack of reliable empirical potentials. This paper reports development of a set of partial charge pairwise composition‐dependent potentials for boron‐related interactions that enable simulations of multicomponent borosilicate glasses, together with some of the existing parameters. This set of potentials was tested in sodium borate glasses and sodium borosilicate glasses and it is shown capable to describe boron coordination change with glass composition in wide composition ranges. Structure features such as boron N4 value, density, Qn species distribution, fraction of non‐bridging oxygen around boron and silicon, total correlation function, and bond angle distribution function were calculated and compared with available experimental data. Mechanical properties of the simulated glasses calculated with the new potential also show good agreement with experiments. Therefore, this new set of potential can be used to simulate boron oxide‐containing multicomponent glasses including those with wide industrial and technology applications.},
doi = {10.1111/jace.16082},
journal = {Journal of the American Ceramic Society},
issn = {0002-7820},
number = 5,
volume = 102,
place = {United States},
year = {2018},
month = {10}
}

Works referenced in this record:

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

  • Todorov, Ilian T.; Smith, William; Trachenko, Kostya
  • Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
  • DOI: 10.1039/b517931a