Scientific Reports (May 2021)

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

  • Sean Locker,
  • Sushmit Goyal,
  • Matthew E. McKenzie,
  • S. K. Sundaram,
  • Craig Ungaro

DOI
https://doi.org/10.1038/s41598-021-88686-7
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 15

Abstract

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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.