Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach
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F. Ayedun
Abstract
Tetragonal phase of Zrx Ti1−x O2 ternary alloys is studied using generalized gradient approximation (GGA) projector augmented wave-based density functional theory (DFT). The calculations are used to characterize alloying effects of Zr substituting Ti in tutile TiO2. Band gap calculations show a direct band gap at x=0, while at other concentrations, an indirect band gap is observed. Electronic structure analysis shows that Zr alloying is capable of lowering the band gap transition of Zrx Ti1−x O2 at x=1 by the presence of an impurity state of transition metal Zr 5S2 on the upper edge of the valence band. The addition of Zr also results in the corresponding increment in lattice constant with the material becoming more ductile and malleable.
Acknowledgments
F.A. appreciates the very useful discussions with Prof. Ari Paavo Seitsonen at the early stage of the study.
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©2017 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Review Article
- Gravity beyond Einstein? Part I: Physics and the Trouble with Experiments
- Research Articles
- Mechanical, Dynamical and Thermodynamic Properties of Al-3wt%Mg from First Principles
- Gas Bubbles and Slugs Crossover in Air–Water Two-phase Flow by Multifractals
- Feinberg-Horodecki Equation with Pöschl-Teller Potential: Space-like Coherent States
- Approximate Solutions for the Nonlinear Third-Order Ordinary Differential Equations
- On Topological Indices of Certain Dendrimer Structures
- Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach
- Generalised Multiplicative Indices of Polycyclic Aromatic Hydrocarbons and Benzenoid Systems
- Effect of Gravomagnetism on the Trajectory of Light Ray
- Rapid Communication
- Maximum on the Electrical Conductivity Polytherm of Molten TeCl4
Artikel in diesem Heft
- Frontmatter
- Review Article
- Gravity beyond Einstein? Part I: Physics and the Trouble with Experiments
- Research Articles
- Mechanical, Dynamical and Thermodynamic Properties of Al-3wt%Mg from First Principles
- Gas Bubbles and Slugs Crossover in Air–Water Two-phase Flow by Multifractals
- Feinberg-Horodecki Equation with Pöschl-Teller Potential: Space-like Coherent States
- Approximate Solutions for the Nonlinear Third-Order Ordinary Differential Equations
- On Topological Indices of Certain Dendrimer Structures
- Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach
- Generalised Multiplicative Indices of Polycyclic Aromatic Hydrocarbons and Benzenoid Systems
- Effect of Gravomagnetism on the Trajectory of Light Ray
- Rapid Communication
- Maximum on the Electrical Conductivity Polytherm of Molten TeCl4
