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Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite

1
Department of Materials, Imperial College London, London SW7 2AZ, UK
2
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
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Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Sri Lanka
4
DEN–Service de Corrosion et du Comportement des Matériaux dans leur Environnement (SCCME), CEA Saclay, Université Paris Saclay, F-91191 Gif-sur-Yvette, France
*
Author to whom correspondence should be addressed.
Minerals 2019, 9(10), 610; https://doi.org/10.3390/min9100610
Received: 11 September 2019 / Revised: 2 October 2019 / Accepted: 2 October 2019 / Published: 4 October 2019
The iron titanium oxide ilmenite (FeTiO3) is a technologically and economically important mineral in the industrial preparation of titanium-based pigments and spintronic devices. In this study, atomistic simulation techniques based on classical pair potentials are used to examine the energetics of the intrinsic and extrinsic defects and diffusion of Fe2+ ions in FeTiO3. It is calculated that the cation anti-site (Fe‒Ti) cluster is the most dominant defect, suggesting that a small amount of cations exchange their positions, forming a disordered structure. The formation of Fe Frenkel is highly endoergic and calculated to be the second most stable defect process. The Fe2+ ions migrate in the ab plane with the activation energy of 0.52 eV, inferring fast ion diffusion. Mn2+ and Ge4+ ions are found to be the prominent isovalent dopants at the Fe and Ti site, respectively. The formation of additional Fe2+ ions and O vacancies was considered by substituting trivalent dopants (Al3+, Mn3+, Ga3+, Sc3+, In3+, Yb3+, Y3+, Ga3+, and La3+) at the Ti site. Though Ga3+ is found to be the candidate dopant, its solution enthalpy is >3 eV, suggesting that the formation is not significant at operating temperatures. View Full-Text
Keywords: ilmenite; defects; dopants; diffusion; activation energy ilmenite; defects; dopants; diffusion; activation energy
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MDPI and ACS Style

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.

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