| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Islam, Mazharul M.
Cardiff University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2018The structure of reconstructed chalcopyrite surfacescitations
- 2014Theoretical study of Li migration in lithium-graphite intercalation compounds with dispersion-corrected DFT methodscitations
- 2013Energy ordering of grain boundaries in Cr2O3citations
- 2012The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect propertiescitations
- 2011Reconstruction of TiAl Intermetallic Surfaces: A Combined STM and DFT Studycitations
- 2011Electronic and optical properties of BAs under pressurecitations
- 2009Atomistic modeling of voiding mechanisms at oxide/alloy interfacescitations
- 2007Enhanced conductivity at the interface of Li2O:B2O3 nanocompositescitations
- 2007Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: Atomistic models
Places of action
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article
Energy ordering of grain boundaries in Cr2O3
Abstract
<p>The grain boundaries (GBs) of corundum Cr<sub>2</sub>O<sub>3</sub> are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of stainless steels. The extent of the growth of oxide layers in stainless steel depends upon which interfaces are preferred within Cr<sub>2</sub>O<sub>3</sub>. Therefore, we have constructed four different grain boundary planes (rhombohedral, basal, prismatic and pyramidal) and their various associated interface symmetries known in literature for corundum Al<sub>2</sub>O<sub>3</sub>. Their structural, electronic, and energetic properties are investigated theoretically with periodic boundary conditions using the DFT + U approach. We find that the prismatic screw GB with a Cr-O plane interface is the energetically preferred GB with the rhombohedral GB with screw symmetry and Cr vacancy termination being the second energetically preferred GB. The increase of the number of in-plane Cr atoms at the interface of prismatic GB enhances the stability, which is also evident in the electronic density of states.</p>