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Title: Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations

Abstract

We present that borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Qn distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3B and 4B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests aremore » needed in simulations of the borosilicate glasses depending on the targeted properties. Lastly, the results shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of North Texas, Denton, TX (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470162
Alternate Identifier(s):
OSTI ID: 1416469
Grant/Contract Number:  
SC0016584
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Deng, Lu, and Du, Jincheng. Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations. United States: N. p., 2018. Web. doi:10.1063/1.5007083.
Deng, Lu, & Du, Jincheng. Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations. United States. doi:10.1063/1.5007083.
Deng, Lu, and Du, Jincheng. Wed . "Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations". United States. doi:10.1063/1.5007083. https://www.osti.gov/servlets/purl/1470162.
@article{osti_1470162,
title = {Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations},
author = {Deng, Lu and Du, Jincheng},
abstractNote = {We present that borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Qn distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3B and 4B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests are needed in simulations of the borosilicate glasses depending on the targeted properties. Lastly, the results shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.},
doi = {10.1063/1.5007083},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 148,
place = {United States},
year = {2018},
month = {1}
}

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Cited by: 6 works
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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