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

Abstract Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) 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:	Sean Locker, Sushmit Goyal, Matthew E. McKenzie, S. K. Sundaram, Craig Ungaro
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5f32c79d71c3456696783b4970dee93d
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spelling	oai:doaj.org-article:5f32c79d71c3456696783b4970dee93d2021-12-02T16:51:31ZLaser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations10.1038/s41598-021-88686-72045-2322https://doaj.org/article/5f32c79d71c3456696783b4970dee93d2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-88686-7https://doaj.org/toc/2045-2322Abstract Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) 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.Sean LockerSushmit GoyalMatthew E. McKenzieS. K. SundaramCraig UngaroNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sean Locker Sushmit Goyal Matthew E. McKenzie S. K. Sundaram Craig Ungaro Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
description	Abstract Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) 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.
format	article
author	Sean Locker Sushmit Goyal Matthew E. McKenzie S. K. Sundaram Craig Ungaro
author_facet	Sean Locker Sushmit Goyal Matthew E. McKenzie S. K. Sundaram Craig Ungaro
author_sort	Sean Locker
title	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_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_sort	laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5f32c79d71c3456696783b4970dee93d
work_keys_str_mv	AT seanlocker laserinducedstructuralmodificationincalciumaluminosilicateglassesusingmoleculardynamicsimulations AT sushmitgoyal laserinducedstructuralmodificationincalciumaluminosilicateglassesusingmoleculardynamicsimulations AT matthewemckenzie laserinducedstructuralmodificationincalciumaluminosilicateglassesusingmoleculardynamicsimulations AT sksundaram laserinducedstructuralmodificationincalciumaluminosilicateglassesusingmoleculardynamicsimulations AT craigungaro laserinducedstructuralmodificationincalciumaluminosilicateglassesusingmoleculardynamicsimulations
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Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations

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