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Revealing Structural Changes at Glass Transition via Radial Distribution Functions
The Journal of Physical Chemistry B ( IF 3.3 ) Pub Date : 2020-04-02 , DOI: 10.1021/acs.jpcb.0c00214
Michael I. Ojovan 1, 2 , Dmitri V. Louzguine-Luzgin 3, 4
Affiliation  

Transformation of glasses into liquids is discussed in terms of configuron (broken chemical bond or transformation of an atom from one to another atomic shell) percolation theory with structural changes caused. The first sharp diffraction minimum (FSDM) in the pair distribution function (PDF) is shown to contain information on structural changes in amorphous materials at the glass transition temperature (Tg). A method to determine the glass transition temperature is proposed based on allocating Tg to the temperature when a sharp kink in FSDM occurs. The method proposed is more sensitive compared with empirical criterion of Wendt–Abraham; e.g., for amorphous Ni the kink that determines Tg is almost twice sharper. Connection between the kink in fictive temperature behavior of PDF and Wendt–Abraham criterion is discussed.

中文翻译:

通过径向分布函数揭示玻璃化转变时的结构变化

从配置(渗漏的化学键或一个原子从一个原子到另一个原子壳的转化)渗滤理论(引起结构变化)讨论了玻璃向液体的转化。对分布函数(PDF)中的第一个锐利衍射最小值(FSDM)显示为包含有关玻璃化转变温度(T g)下非晶材料结构变化的信息。提出了一种基于玻璃化温度(FSDM)中出现尖角扭折时将T g分配给温度的方法来确定玻璃化转变温度。与Wendt-Abraham的经验准则相比,所提出的方法更加敏感。例如,对于非晶态镍,决定T g的纽结几乎快了两倍。讨论了PDF的假想温度行为中的扭结与Wendt-Abraham准则之间的联系。
更新日期:2020-04-03
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