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Updated: May 2, 2026
08:55
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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A comparative first-principles study of martensitic phase transformations in TiPd2 and TiPd intermetallics
1Department of Physics, Grand Valley State University, Allendale, MI 49401, USA.
Summary
Density-functional calculations reveal martensitic phase transformations in TiPd2 and TiPd alloys. The study accurately predicts transition temperatures and elucidates the mechanisms driving these structural changes in titanium-palladium systems.
Area of Science:
- Materials Science
- Computational Materials Science
- Condensed Matter Physics
Background:
- Martensitic phase transformations are crucial in shape memory alloys like TiPd.
- Understanding these transformations requires detailed atomic-level insights.
- Previous experimental studies have observed various phase transitions in TiPd alloys.
Purpose of the Study:
- To investigate the martensitic phase transformations in TiPd2 and TiPd alloys using first-principles calculations.
- To predict transition temperatures and understand the underlying mechanisms of structural changes.
- To provide a theoretical framework for the observed experimental phenomena.
Main Methods:
- Employed density-functional theory (DFT) and first-principles calculations.
- Utilized phenomenological Landau theory and mean-field approximation for free energy.
- Applied Cauchy-Born rule and soft-mode-based approach for specific transformations.
Main Results:
- Accurately predicted the transition temperature for TiPd2 C11b → oI6, matching experimental data.
- Elucidated the coupling between lattice distortion and atomic shuffling in TiPd B2 → B19 transformation.
- Identified a small energy barrier for the B19 → B19' transformation in TiPd.
Conclusions:
- First-principles calculations provide accurate predictions for martensitic transformations in TiPd alloys.
- The study clarifies the role of atomic displacements in phase transitions.
- Theoretical findings support and explain experimental observations in TiPd systems.
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