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Title: Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations

Abstract

We have carried out classical molecular dynamics simulations in order to get insight into the atomistic mechanisms of the deformation during nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass. In terms of the glass hardness, we have found that the primary factor affecting the decrease of hardness after irradiation is depolymerization rather than free volume, and we argue that this is a general trend applicable to other borosilicate glasses with similar compositions. We have analyzed the changes of the short- and medium-range structures under deformation and found that the creation of oxygen triclusters is an important mechanism in order to describe the deformation of highly polymerized borosilicate glasses and is essential in the understanding of the folding of large rings under stress. We have equally found that the less polymerized glasses present a higher amount of relative densification, while the analysis of bond-breaking during the nanoindentation has showed that shear flow is more likely to appear around sodium atoms. The results provided in this study can be proven to be useful in the interpretation of experimental results.

Authors:
;  [1];  [2]
  1. Laboratoire Charles Coulomb (L2C), UMR 5221 CNRS-University Montpellier, Place Eugène Bataillon, CC069, F-34095 Montpellier Cedex 5 (France)
  2. CEA, DEN, DTCD, SECM, F-30207 Bagnols-sur-Cèze (France)
Publication Date:
OSTI Identifier:
22679008
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 4; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BORON SILICATES; BOROSILICATE GLASS; DEFORMATION; EXPERIMENTAL DATA; IRRADIATION; MOLECULAR DYNAMICS METHOD; SIMULATION; SODIUM COMPOUNDS

Citation Formats

Kilymis, D. A., Ispas, S., E-mail: simona.ispas-crouzet@umontpellier.fr, and Delaye, J.-M. Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations. United States: N. p., 2016. Web. doi:10.1063/1.4959118.
Kilymis, D. A., Ispas, S., E-mail: simona.ispas-crouzet@umontpellier.fr, & Delaye, J.-M. Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations. United States. doi:10.1063/1.4959118.
Kilymis, D. A., Ispas, S., E-mail: simona.ispas-crouzet@umontpellier.fr, and Delaye, J.-M. Thu . "Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations". United States. doi:10.1063/1.4959118.
@article{osti_22679008,
title = {Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations},
author = {Kilymis, D. A. and Ispas, S., E-mail: simona.ispas-crouzet@umontpellier.fr and Delaye, J.-M.},
abstractNote = {We have carried out classical molecular dynamics simulations in order to get insight into the atomistic mechanisms of the deformation during nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass. In terms of the glass hardness, we have found that the primary factor affecting the decrease of hardness after irradiation is depolymerization rather than free volume, and we argue that this is a general trend applicable to other borosilicate glasses with similar compositions. We have analyzed the changes of the short- and medium-range structures under deformation and found that the creation of oxygen triclusters is an important mechanism in order to describe the deformation of highly polymerized borosilicate glasses and is essential in the understanding of the folding of large rings under stress. We have equally found that the less polymerized glasses present a higher amount of relative densification, while the analysis of bond-breaking during the nanoindentation has showed that shear flow is more likely to appear around sodium atoms. The results provided in this study can be proven to be useful in the interpretation of experimental results.},
doi = {10.1063/1.4959118},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 4,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}