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Updated: Sep 7, 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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Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics
1Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada.
Summary
Theoretical studies now lead high-pressure phase transition research, driven by advanced computational power and structure prediction methods. This review covers static and dynamic approaches for predicting complex crystalline phases, focusing on elemental solids.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Theoretical studies are increasingly driving experimental research in high-pressure phase transitions.
- Advances in computational power and theoretical methods have enabled proactive theoretical roles.
Purpose of the Study:
- To review structure searching techniques for high-pressure phase transitions.
- To highlight new developments in predicting complex crystalline phases.
- To discuss the application of these methods to elemental solids.
Main Methods:
- Review of static and dynamic structure searching approaches.
- Analysis of computational methods for high-pressure materials science.
- Case studies of elemental solids under extreme pressure.
Main Results:
- Theoretical predictions are guiding experimental exploration of phase transitions.
- Structure prediction methods are effective for high-pressure applications.
- Landmark studies demonstrate the success of various computational techniques.
Conclusions:
- Theoretical methods are crucial for understanding high-pressure phase transitions.
- Further development is needed for predicting complex crystalline structures.
- Opportunities exist in addressing outstanding challenges in the field.
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