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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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Kelaidis, Nikolaos
National Centre of Scientific Research "Demokritos"
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2021Defect processes in halogen doped SnO2citations
- 2020Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT studycitations
- 2017Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling
- 2016Epitaxial 2D MoSe2 (HfSe2) Semiconductor/2D TaSe2 Metal van der Waals Heterostructurescitations
- 2016Experimental investigation of metallic thin film modification of nickel substrates for chemical vapor deposition growth of single layer graphene at low temperaturecitations
- 2015Two-dimensional semiconductor HfSe2 and MoSe2/HfSe2 van der Waals heterostructures by molecular beam epitaxycitations
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document
Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling
Abstract
Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have numerous advantageous metallic and ceramic properties constituting them appropriate for structural applications particularly where high thermal conductivity and operating temperature is necessary. These are key properties for materials considered for nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes of a range of new Ti3AC2 phases. We discuss the findings in comparison with the recent available experimental results. Based on the intrinsic defect reactions we discuss which compositions can be employed for nuclear fuel cladding and the storage of nuclear waste.