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Ionic self-diffusion and the glass transition anomaly in aluminosilicates.
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2020-07-08 , DOI: 10.1039/d0cp02910f
Achraf Atila 1 , Said Ouaskit 2 , Abdellatif Hasnaoui 3
Affiliation  

The glass transition temperature (Tg) is the temperature after which a supercooled liquid undergoes a dynamical arrest. Usually, glass network modifiers (e.g., Na2O) affect the behavior of Tg. However, in aluminosilicate glasses, the effect of different modifiers on Tg is still unclear and shows an anomalous behavior. Here, based on molecular dynamics simulations, we show that Tg decreases with increasing charge balancing cation field strength (FS) in the aluminosilicate glasses, which is an anomalous behavior as compared to other oxide glasses. The results show that the origins of this anomaly come from the dynamics of the supercooled liquid above Tg, which in turn is correlated to pair excess entropy. Our results deepen our understanding of the effect of different modifiers on the properties of the aluminosilicate glasses.

中文翻译:

铝硅酸盐中离子的自扩散和玻璃化转变异常。

玻璃化转变温度(T g)是使过冷的液体动态停止后的温度。通常,玻璃网络改性剂(例如Na 2 O)会影响T g的行为。但是,在铝硅酸盐玻璃中,不同的改性剂对T g的作用仍不清楚,并表现出异常行为。在这里,基于分子动力学模拟,我们表明T g随着铝硅酸盐玻璃中电荷平衡阳离子场强(FS)的增加而降低,与其他氧化物玻璃相比,这是一种反常行为。结果表明,这种异常的起源来自高于T g的过冷液体的动力学,而动力学又与成对的过量熵相关。我们的结果加深​​了我们对不同改性剂对铝硅酸盐玻璃性能的影响的理解。
更新日期:2020-08-05
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