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Assessing the utility of structure in amorphous materials
Dan Wei1, Jie Yang1, Min-Qiang Jiang1
1State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, People's Republic of China and School of Engineering Science, University of Chinese Academy of Sciences, Beijing 101408, People's Republic of China.
The Journal of Chemical Physics
|March 24, 2019
Summary
This study introduces new methods to analyze amorphous material structures. It finds that specific structures do not strongly explain local properties in alloys like Cu50Zr50.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Analyzing the structure of amorphous materials is crucial for understanding their properties.
- Existing methods for structural description may not fully capture the relationship between structure and local physical properties.
Purpose of the Study:
- To develop general strategies for analyzing structure in amorphous materials.
- To create a framework for assessing the utility of structural descriptions.
- To introduce a new structure-free measure for crystal-like organization in mixtures.
Main Methods:
- Definition and application of "diversity" and "utility" measures.
- Analysis of two model glass-forming binary atomic alloys: Cu50Zr50 and a Lennard-Jones A80B20 mixture.
- Development of a structure-free measure for incipient crystal-like organization.
Main Results:
- The change in diversity linked to specific Voronoi structures is too weak to be the primary cause of local physical properties.
- Demonstrated the application of diversity and utility measures to binary alloys.
- Introduced a novel structure-free metric for assessing pre-crystalline order.
Conclusions:
- Specific structural descriptions may overstate their influence on local properties in amorphous alloys.
- The developed measures provide a more robust approach to analyzing amorphous material structures.
- The new structure-free measure offers a valuable tool for studying mixtures with compound crystal structures.
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