Structural and Dynamic Characteristics of Densified Silica Glass: A Computational Analysis
Zakariyya Bashir Sule
Rilwan H.
Yusuf Tajuddeen Batsari
Abstract
One significant and difficult problem in condensed-matter physics is the pressure-induced alteration of the structure and kinetic characteristics of noncrystalline materials, such as liquids and glasses. The microscopic image of changes in the structural and dynamic properties of densified silica glass was examined in this study using molecular dynamics (MD). Based on the effective interatomic potential, the simulations are performed. As a function of density, changes in the pair distribution function's first sharp peak's height and location as well as the liquid's dynamics were examined using the mean squared displacement (MSD) calculation. The average Si-O bond length at normal density is 1.62 Å. According to the pair-distribution function, and at high density it grows linearly to 1.67 Å. where the glass meets the stishovite at a high density. The MSD for SiO2 glass, or the species that moves the slowest, illustrates the behavior of the liquids. temperatures at which the samples in the NPT ensemble are in equilibrium. The MSD exhibits a plateau at intermediate times, indicating that the dynamics are already somewhat glassy at these temperatures. The system has equilibrated and the particles have transitioned into the diffusive phase when the MSD is a linear function of time. These findings clearly show that the system diffusively outperforms the high density (4.2g/cm3) at normal density (2.2g/cm3).
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