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

S Locker and S Goyal and ME McKenzie and SK Sundaram and C Ungaro, SCIENTIFIC REPORTS, 11, 9519 (2021).

DOI: 10.1038/s41598-021-88686-7

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.

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