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Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations

Glass structures of multicomponent oxide systems (CaO–Al(2)O(3)–SiO(2)) are studied using a simulated pulsed laser with molecular dynamics. The short- and intermediate-range order structures revealed a direct correlation between the transformation of Al((IV)) to Al((V)), regions of increased density...

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Autores principales: Locker, Sean, Goyal, Sushmit, McKenzie, Matthew E., Sundaram, S. K., Ungaro, Craig
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8096823/
https://www.ncbi.nlm.nih.gov/pubmed/33947885
http://dx.doi.org/10.1038/s41598-021-88686-7
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author Locker, Sean
Goyal, Sushmit
McKenzie, Matthew E.
Sundaram, S. K.
Ungaro, Craig
author_facet Locker, Sean
Goyal, Sushmit
McKenzie, Matthew E.
Sundaram, S. K.
Ungaro, Craig
author_sort Locker, Sean
collection PubMed
description Glass structures of multicomponent oxide systems (CaO–Al(2)O(3)–SiO(2)) are studied using a simulated pulsed laser with molecular dynamics. The short- and intermediate-range order structures revealed a direct correlation between the transformation of Al((IV)) to Al((V)), regions of increased density following laser processing, inherent reduction in the average T–O–T (T = Al, Si) angle, and associated elongation of the T–O bonding distance. Variable laser pulse energies were simulated across calcium aluminosilicate glasses with high silica content (50–80%) to identify densification trends attributed to composition and laser energy. High-intensity pulsed laser effects on fictive temperature and shockwave promotion are discussed in detail for their role in glass densification. Laser-induced structural changes are found to be highly dependent on pulse energy and glass chemistry.
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spelling pubmed-80968232021-05-05 Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations Locker, Sean Goyal, Sushmit McKenzie, Matthew E. Sundaram, S. K. Ungaro, Craig Sci Rep Article Glass structures of multicomponent oxide systems (CaO–Al(2)O(3)–SiO(2)) are studied using a simulated pulsed laser with molecular dynamics. The short- and intermediate-range order structures revealed a direct correlation between the transformation of Al((IV)) to Al((V)), regions of increased density following laser processing, inherent reduction in the average T–O–T (T = Al, Si) angle, and associated elongation of the T–O bonding distance. Variable laser pulse energies were simulated across calcium aluminosilicate glasses with high silica content (50–80%) to identify densification trends attributed to composition and laser energy. High-intensity pulsed laser effects on fictive temperature and shockwave promotion are discussed in detail for their role in glass densification. Laser-induced structural changes are found to be highly dependent on pulse energy and glass chemistry. Nature Publishing Group UK 2021-05-04 /pmc/articles/PMC8096823/ /pubmed/33947885 http://dx.doi.org/10.1038/s41598-021-88686-7 Text en © The Author(s) 2021, corrected publication 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Locker, Sean
Goyal, Sushmit
McKenzie, Matthew E.
Sundaram, S. K.
Ungaro, Craig
Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title_full Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title_fullStr Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title_full_unstemmed Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title_short Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
title_sort laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8096823/
https://www.ncbi.nlm.nih.gov/pubmed/33947885
http://dx.doi.org/10.1038/s41598-021-88686-7
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