Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass

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• 作者：Hicham JabraouiYann Vaills ; Abdellatif Hasnaoui ; Michael Badawi ; Said Ouaskit
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：December 29, 2016
• 年：2016
• 卷：120
• 期：51
• 页码：13193-13205
• 全文大小：932K
• ISSN：1520-5207

文摘

Molecular dynamics (MD) simulations and Brillouin light scattering (BLS) spectroscopy experiments have been carried to study the structure of sodium silicate glasses (SiO₂)_(100–X)(Na₂O)_X, where X ranges from 0 to 45 at room temperature. The MD-obtained glass structures have been subjected to energy minimization at zero temperature to extract the elastic constants also obtained by BLS spectroscopy. The structures obtained are in good agreement with the structural experimental data realized by different techniques. The simulations show that the values of the elastic constants as a function of X (i.e., Na₂O mol %) agree well with those measured by BLS spectroscopy. The variations of elastic constants C₁₁ and C₄₄ as a function of Na₂O mol % are discussed and correlated to structural results and potential energies of oxygen atoms.