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Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
Published on: March 27, 2018
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Knowledge-Based Descriptor for the Compositional Dependence of the Phase Transition in BaTiO3-Based Ferroelectrics
Ruihao Yuan1,2,3, Deqing Xue4, Dezhen Xue2
1State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China.
ACS Applied Materials & Interfaces
|September 14, 2020
Summary
A new material descriptor, δτ, accurately predicts Curie temperature (Tc) in barium titanate ferroelectrics. This descriptor aids in designing materials with enhanced dielectric and piezoelectric properties.
Area of Science:
- Materials Science
- Solid-State Physics
- Computational Materials Science
Background:
- Composition-structure-property relationships are crucial for materials design.
- Barium titanate (BaTiO3) ferroelectrics are widely studied for their unique properties.
Purpose of the Study:
- To introduce a novel material descriptor, δτ, for predicting Curie temperature (Tc) in BaTiO3 ferroelectrics.
- To generalize the descriptor for solid solutions with multiple dopants.
- To compare δτ with existing descriptors and validate its performance.
Main Methods:
- Developed a new descriptor, δτ, based on the composition dependence of Curie temperature.
- Generalized δτ for multi-component systems.
- Performed regression analysis on experimental data to compare δτ with tolerance factor, electronegativity, and ionic displacement.
- Utilized machine learning models trained with δτ to predict optimal compositions.
- Experimentally synthesized and characterized six BaTiO3 solid solutions to verify predictions.
Main Results:
- The δτ descriptor shows a linear dependence on Curie temperature and effectively distinguishes ferroelectric from relaxor phases.
- Regression analysis demonstrates that δτ outperforms traditional descriptors like tolerance factor, electronegativity, and ionic displacement.
- Machine learning models incorporating δτ successfully predicted compositions with high ferroelectric, dielectric, and piezoelectric properties (d33, electrostrain, energy storage density).
- Experimental verification confirmed the predicted Tc values and phase classifications for synthesized BaTiO3 solid solutions.
Conclusions:
- The δτ descriptor offers a powerful tool for guiding the design of BaTiO3-based ferroelectrics.
- This descriptor can be generalized to other material systems, such as Pb-based and Bi-based solid solutions.
- The study highlights the potential of knowledge-based descriptors in accelerating materials discovery and design.
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