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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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Molinari, Marco
University of Huddersfield
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2citations
- 2024Composition-dependent morphologies of CeO 2 nanoparticles in the presence of Co-adsorbed H 2 O and CO 2 : a density functional theory studycitations
- 2022Structure and Properties of Cubic PuH2 and PuH3citations
- 2018Prospects for Engineering Thermoelectric Properties in La 1/3 NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modelingcitations
- 2017Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfacescitations
- 2017Structure and properties of some layered U2O5 phasescitations
- 2016Tungsten bronze barium neodymium titanate (Ba 6-3n Nd 8+2n Ti 18 O 54 ) an intrinsic nanostructured material and its defect distributioncitations
- 2016The role of structure and defect chemistry in high-performance thermoelectric bismuth strontium cobalt oxidescitations
- 2016Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxidescitations
- 2016Ba6−3xNd8+2xTi18O54 Tungsten Bronzecitations
- 2016Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54))citations
- 2013Morphology and surface analysis of pure and doped cuboidal ceria nanoparticlescitations
- 2013Atomistic modeling of the sorption free energy of dioxins at clay-water interfacescitations
- 2012Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO2citations
- 2009Damage identification of a 3D full scale steel-concrete composite structure with partial-strength joints at different pseudo-dynamic load levelscitations
- 2009Role and Application of Testing and Computational Techniques in Seismic Engineering
- 2007Finite element model updating of a steel-concrete composite moment-resisting structure with partial strength joints
Places of action
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article
Structure and Properties of Cubic PuH2 and PuH3
Abstract
The presence of cubic PuH<sub>2</sub> and PuH<sub>3</sub>, the products of hydrogen corrosion of Pu, during long-term storage is of concern because of the materials’ pyrophoricity and ability to catalyse the oxidation reaction of Pu to form PuO<sub>2</sub>. Here, we modelled cubic PuH<sub>2</sub> and PuH<sub>3</sub> using Density Functional Theory (DFT) and assessed the performance of the PBEsol+U+SOC (0 ≤ U ≤ 7 eV) including van der Waals dispersion using the Grimme D3 method and the hybrid HSE06sol+SOC. We investigated the structural, magnetic and electronic properties of the cubic hydride phases. We considered spin–orbit coupling (SOC) and non-collinear magnetism to study ferromagnetic (FM), longitudinal and transverse antiferromagnetic (AFM) orders aligned in the ,anddirections. The hybrid DFT confirmed that FM orders in theanddirections were the most stable for cubic PuH<sub>2</sub> and PuH<sub>3</sub>, respectively. For the standard DFT, the most stable magnetic order is dependent on the value of U used, with transitions in the magnetic order at higher U values (U > 5 eV) seen for both PuH<sub>2</sub> and PuH<sub>3</sub>.