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Updated: Jul 20, 2025
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
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Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy
Xiaoqian Lu1, Shidong Feng1, Lin Li2
1State Key Laboratory of Metastable Materials Science and Technology, and College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China.
The Journal of Physical Chemistry Letters
|July 31, 2023
Summary
Identifying defects in metallic glasses is difficult. Atomic vibrational entropy offers a thermodynamic approach to distinguish atom types and predict plastic events, outperforming structural indicators.
Area of Science:
- Materials Science
- Thermodynamics
- Condensed Matter Physics
Background:
- Defect identification in metallic glasses is challenging due to their amorphous structure.
- Understanding atomic-level behavior is crucial for predicting material properties.
Purpose of the Study:
- To develop a thermodynamic method for defect identification in metallic glasses.
- To explore the relationship between atomic vibrational entropy and material structure/dynamics.
Main Methods:
- Utilizing atomic vibrational entropy as a thermodynamic indicator.
- Correlating atomic vibrational entropy with vibrational mean-square displacement and polyhedral volume.
- Applying coarse-graining to obtain local vibrational entropy.
Main Results:
- Atomic vibrational entropy is linked to dynamics, thermodynamics, and structure.
- Local vibrational entropy effectively differentiates liquid-like and solid-like atoms.
- Local vibrational entropy predicts plastic events better than structural indicators.
Conclusions:
- Atomic vibrational entropy provides a novel thermodynamic perspective for analyzing metallic glasses.
- Local vibrational entropy is a superior predictor of plastic events compared to traditional structural metrics.
- This method offers a pathway to predict material failure in metallic glasses.
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