Correlation between <scp>IR</scp> peak position and bond parameter of silica glass: Molecular dynamics study on fictive temperature (cooling rate) effect

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  • Jiawei Luo
    Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania
  • Yuxing Zhou
    Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania
  • Carlo G. Pantano
    Materials Research Institute The Pennsylvania State University University Park Pennsylvania
  • Seong H. Kim
    Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania

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<jats:title>Abstract</jats:title><jats:p>The fictive temperature of glass is a consequence of its thermal history (cooling rate, primarily) and has a direct effect on physical and chemical properties of the glass. But, it is not easy to measure. The ability to nondestructively and spectroscopically measure it at room temperature would be of great benefit. Although empirical correlations have been established between fictive temperature and selected absorption peaks in the infrared spectra of silica glass, the fundamental understanding for this correlation has not been reported. Here, we use molecular dynamics simulations to show that the blue shift in the Si–O–Si asymmetric stretching peak of pure silica glass, which is known to correlate with a decrease in fictive temperature, can be attributed to a decrease in the average length of the Si–O bond in the silica network, not changes in the density or the Si–O–Si bond angle. The decrease in density at higher fictive temperatures of silica is associated with a decreased population of 5‐ and 6‐membered rings and broadening of the ring‐size distribution, and an increase in the average Si–O–Si bond angle.</jats:p>

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