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Revealing Structural Changes at Glass Transition via Radial Distribution Functions
Michael I Ojovan1,2, Dmitri V Louzguine-Luzgin3,4
1Department of Materials, Imperial College London, South Kensington Campus, Exhibition Road, London SW7 2AZ, United Kingdom.
The Journal of Physical Chemistry. B
|March 29, 2020
Summary
This study explores glass transition using configuron percolation theory and pair distribution function analysis. A new method identifies the glass transition temperature (Tg) by detecting sharp kinks in the first sharp diffraction minimum, offering improved sensitivity over existing criteria.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Physical Chemistry
Background:
- Understanding the glass transition temperature (Tg) is crucial for amorphous materials.
- Configuron percolation theory provides a framework for studying structural changes during glass transformation.
- The pair distribution function (PDF) and its features, like the first sharp diffraction minimum (FSDM), offer insights into material structure.
Purpose of the Study:
- To investigate the glass transition phenomenon in amorphous materials using configuron percolation theory.
- To explore the role of the first sharp diffraction minimum (FSDM) in the pair distribution function (PDF) for identifying structural changes at Tg.
- To propose a novel, sensitive method for determining the glass transition temperature (Tg).
Main Methods:
- Application of configuron percolation theory to model glass transformation.
- Analysis of the pair distribution function (PDF) and its first sharp diffraction minimum (FSDM).
- Development of a method to determine Tg based on kinks in the FSDM.
Main Results:
- The FSDM in the PDF contains information about structural changes occurring at the glass transition temperature (Tg).
- A new method accurately determines Tg by identifying sharp kinks in the FSDM.
- This method demonstrates higher sensitivity compared to the empirical Wendt-Abraham criterion, as evidenced by sharper kinks for amorphous Ni.
Conclusions:
- The FSDM is a sensitive indicator of structural changes related to the glass transition.
- The proposed kink-detection method offers a more precise way to determine Tg.
- Further analysis connects the fictive temperature behavior of PDF kinks with the Wendt-Abraham criterion.
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