Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite
Abstract
:1. Introduction
2. Computational Methods
3. Results
3.1. Crystal Structure of FeTiO3
3.2. Energetics of Intrinsic Defects
3.3. Self-Diffusion of Iron
3.4. Dopant Substitution
3.4.1. Divalent Dopants
3.4.2. Trivalent Dopants
3.4.3. Tetravalent Dopants
3.5. Electronic Structures of Doped FeTiO3 Complexes
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Parameter | Calculated | Experiment [40] | |∆| (%) | ||
---|---|---|---|---|---|
Force Field | DFT | Force Field | DFT | ||
a = b (Å) | 5.1465 | 5.0724 | 5.0870 | 1.17 | 0.29 |
c (Å) | 13.8593 | 14.0066 | 14.0420 | 1.30 | 0.25 |
α = β (°) | 90.00 | 90.00 | 90.00 | 0.00 | 0.00 |
γ (°) | 120.0 | 120.0 | 120.0 | 0.00 | 0.00 |
Defect Process | Defect Energy (eV) | Defect Energy (eV)/Defect |
---|---|---|
Fe Frenkel/1 | 8.40 | 4.20 |
Ti Frenkel/2 | 19.58 | 9.79 |
O Frenkel/3 | 9.02 | 4.51 |
Schottky/4 | 30.64 | 6.13 |
FeO Schottky/5 | 9.98 | 4.99 |
TiO2 Schottky-like/6 | 21.06 | 7.02 |
Fe/Ti anti-site (isolated)/7 | 4.52 | 2.26 |
Fe/Ti anti-site (cluster)/8 | 1.10 | 0.55 |
Migration Path | Fe‒Fe Separation (Å) | Activation Energy (eV) |
---|---|---|
A | 3.14 | 0.52 |
B | 3.60 | 0.69 |
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Kuganathan, N.; Srikaran, R.; Fossati, P.C.M.; Chroneos, A. Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite. Minerals 2019, 9, 610. https://doi.org/10.3390/min9100610
Kuganathan N, Srikaran R, Fossati PCM, Chroneos A. Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite. Minerals. 2019; 9(10):610. https://doi.org/10.3390/min9100610
Chicago/Turabian StyleKuganathan, Navaratnarajah, Ratnasothy Srikaran, Paul C. M. Fossati, and Alexander Chroneos. 2019. "Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite" Minerals 9, no. 10: 610. https://doi.org/10.3390/min9100610