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.
Highlights
Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) are studied using a simulated pulsed laser with molecular dynamics
We report the results of molecular dynamic (MD) simulations aimed at investigating the effects of composition and laser energy on short and intermediate range order, microstructure, and residual density profiles in silicarich calcium aluminosilicate (CAS) glasses along the tectosilicate join (CaO/Al2O3 = 1)
The increase in number density is not attributed the larger population of over-coordinated Al, we find that pulse energy and high-coordination are directly related, similar to Stebbins et al.[21] use of high-resolution27Al and 17O Nuclear Magnetic Resonance (NMR) to show that the content of five-coordinated aluminum increases with fictive temperature
Summary
Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) are studied using a simulated pulsed laser with molecular dynamics. 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. Laser-induced structural changes are found to be highly dependent on pulse energy and glass chemistry. Fused silica has been the primary glass studied in femtosecond laser exposure due to its primitive structure; including experimental and simulated studies[26,27,28]. The densification of fused silica has been documented under extensive experimental conditions such as: hydrostatic compression[29], neutron irradiation[30,31], femtosecond pulse laser irradiation[32,33,34], and shock-wave propagation[35,36]. Experimental studies in which fused silica was exposed to femtosecond laser pulses, formation of filamentation, ablation, and waveguides have been reported. Fivecoordinated Al, along the tectosilicate join, have been widely reported by Neuville19,37, Stebbins[38] and others[13,23,39], Scientific Reports | (2021) 11:9519
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