In the IR spectra of the silica and silicate glasses, the shifts of the maximum intensity position of the ν_{Si–O–Si,as} band upon heating or applying mechanical stress could be attributed to changes in the distribution of bond parameters such as bond length and bond angle. Upon heating, isotropic expansion occurs and the density changes; upon applying mechanical stress, anisotropic strain is induced and a significant change in the Si–O–Si bond angle is observed. From molecular dynamics simulations of a silica glass, we show that the peak position shift correlates better with the asymmetric change in the Si–O bond length distribution, rather than the Si–O–Si bridge angle, the O–Si–O tetrahedral angle, or the density change. This new finding provides an insight into how and why the ν_{Si–O–Si,as} IR peak of soda lime silica (SLS) glass shifts upon chemical strengthening via ion exchange and thermal tempering.

中文翻译：

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红外峰位置与二氧化硅和硅酸盐玻璃的键合参数之间相关性的分子动力学研究：温度和应力的影响

在二氧化硅和硅酸盐玻璃的红外光谱中，νSi _–O–Si的最大强度位置在加热或施加机械应力时_随着谱带的移动可能归因于键合参数（例如键合长度）分布的变化和键角。加热时，发生各向同性膨胀，密度发生变化。在施加机械应力时，会感应到各向异性应变，并且观察到Si–O–Si键角的显着变化。从石英玻璃的分子动力学模拟中，我们发现峰位置偏移与Si-O键长分布的不对称变化更好地相关，而不是与Si-O-Si桥角O-Si-O四面角相关。 ，或密度变化。这一新发现提供了关于νSi _{–O–Si作为} 苏打石灰二氧化硅（SLS）玻璃的IR峰在通过离子交换和热回火进行化学强化后发生偏移。