| 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
The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties
Abstract
<p>We review recent theoretical studies on ion diffusion in (Li<sub>2</sub>O)<sub>x</sub>(B<sub>2</sub>O<sub>3</sub>)<sub>1x</sub>compounds and at the interfaces of Li<sub>2</sub>O :B<sub>2</sub>O<sub>3</sub>nanocomposite. The investigations were performed theoretically using DFT and HF/DFT hybrid methods with VASP and CRYSTAL codes. For the pure compound B<sub>2</sub>O<sub>3</sub>, it was theoretically confirmed that the low-pressure phase B<sub>2</sub>O<sub>3</sub>I has space group P3<sub>1</sub>21. For the first time, the structure, stability and electronic properties of various low-index surfaces of trigonal B<sub>2</sub>O<sub>3</sub>I were investigated at the same theoretical level. The (101) surface is the most stable among the considered surfaces. Ionic conductivity was investigated systematically in Li<sub>2</sub>O, LiBO<sub>2</sub>, and Li<sub>2</sub>B<sub>4</sub>O<sub>7</sub>solids and in Li<sub>2</sub>O:B<sub>2</sub>O<sub>3</sub>nanocomposites by calculating the activation energy (E<sub>A</sub>) for cation diffusion. The Li<sup>+</sup>ion migrates in an almost straight line in Li<sub>2</sub>O bulk whereas it moves in a zig-zag pathway along a direction parallel to the surface plane in Li<sub>2</sub>O surfaces. For LiBO<sub>2</sub>, the migration along the c direction (E<sub>A</sub>=0.55eV) is slightly less preferable than that in the xy plane (E<sub>A</sub>=0.430.54eV). In Li<sub>2</sub>B<sub>4</sub>O<sub>7</sub>, the Li<sup>+</sup>ion migrates through the large triangular faces of the two nearest oxygen five-vertex polyhedra facing each other where E<sub>A</sub>is in the range of 0.270.37eV. A two-dimensional model system of the Li<sub>2</sub>O :B<sub>2</sub>O<sub>3</sub>interface region was created by the combination of supercells of the Li<sub>2</sub>O (111) surface and the B<sub>2</sub>O<sub>3</sub>(001) surface. It was found that the interface region of the Li<sub>2</sub>O :B<sub>2</sub>O<sub>3</sub>nanocomposite is more defective than Li<sub>2</sub>O bulk, which facilitates the conductivity in this region. In addition, the activation energy (E<sub>A</sub>) for local hopping processes is smaller in the Li<sub>2</sub>O :B...