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Updated: Jun 26, 2025
11:54
Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
Published on: February 8, 2018
10.3K
First-principles thermodynamic investigation on the α phases in TiO and TiNb binary system
Ning Zhang1, Alessandro Mottura1
1School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.
The Journal of Chemical Physics
|May 20, 2024
Summary
This study uses first-principles calculations and cluster expansion to explore thermodynamic properties of titanium-oxygen (Ti-O) and titanium-niobium (Ti-Nb) alloys. The findings provide a robust method for understanding phase behavior in these high-temperature materials.
Area of Science:
- Materials Science
- Computational Materials Science
- Thermodynamics
Background:
- Titanium (Ti) alloys with Oxygen (O) and Niobium (Nb) are crucial for high-temperature and corrosion resistance applications.
- Investigating the thermodynamic characteristics of α Ti-O and Ti-Nb systems is vital but challenging due to experimental complexities.
- Existing experimental techniques and modeling schemes face limitations in accurately characterizing these alloys.
Purpose of the Study:
- To investigate the ground-state characteristics and thermodynamic properties of α Ti-O and α Ti-Nb systems.
- To reveal atomic bonding interactions and the influence of vibrational entropy on phase transitions.
- To establish a reliable computational scheme for predicting phase behavior in Ti-based alloys.
Main Methods:
- Combined first-principles calculations with the cluster expansion method.
- Analyzed electronic structures to understand atomic bonding.
- Applied the Debye-Grüneisen model and Monte Carlo simulations for thermodynamic property analysis.
- Examined the effect of vibrational entropy on order-disorder transitions in Ti-O.
Main Results:
- Revealed atomic bonding interactions in α Ti-O and α Ti-Nb systems.
- Successfully modeled thermodynamic properties of α phases, achieving good agreement with experimental phase boundaries for Ti-Nb.
- Quantified the impact of vibrational entropy on order-disorder transition temperatures in Ti-O.
- Generated cluster expansion coefficients for Ti-O and Ti-Nb, useful for ternary alloy investigations.
Conclusions:
- The combined computational approach provides an effective method for studying thermodynamic properties of α Ti-O and α Ti-Nb.
- The findings offer a foundation for investigating phase equilibrium in Ti-Nb-O ternary alloys.
- This study presents a reliable scheme for exploring phase thermodynamics in other hcp Ti-based alloys.
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