| 1. |
- Audouin, L., et al.
(författare)
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Quantifying differences between computational results and measurements in the case of a large-scale well-confined fire scenario
- 2011
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Ingår i: Nuclear Engineering and Design. - : Elsevier BV. - 1872-759X .- 0029-5493. ; 241:1, s. 18-31
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Tidskriftsartikel (refereegranskat)abstract
- The objective of this work was to quantify comparisons between several computational results and measurements performed during a pool fire scenario in a well-confined compartment. This collaborative work was initiated under the framework of the OECD fire research program and involves the most frequently used fire models in the fire community, including field and zone models. The experimental scenario was conducted at the French Institut de Radioprotection et de Surete Nucleaire (IRSN) and deals with a full-scale liquid pool fire in a confined and mechanically ventilated compartment representative for nuclear plants. The practical use of different metric operators and their ability to report the capabilities of fire models are presented. The quantitative comparisons between measurements and numerical results obtained from "open" calculations concern six important quantities from a safety viewpoint: gas temperature, oxygen concentration, wall temperature, total heat flux, compartment pressure and ventilation flow rate during the whole fire duration. The results indicate that it is important to use more than one metric for the validation process in order to get information on the uncertainties associated with different aspects of fire safety. (C) 2010 Elsevier B.V. All rights reserved.
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| 2. |
- Euchner, H., et al.
(författare)
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Anomalous vibrational dynamics in the Mg(2)Zn(11) phase
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:14, s. 144202-
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Tidskriftsartikel (refereegranskat)abstract
- We present a combined experimental and theoretical study of the structure and the lattice dynamics in the complex metallic alloy Mg(2)Zn(11), by means of neutron and x-ray scattering, as well as ab initio and empirical potential calculations. Mg(2)Zn(11) can be seen as an intermediate step in structural complexity between the simple Laves-phase MgZn(2) on one side, and the complex 1/1 approximants and quasicrystals ZnMgAl and Zn(Mg)Sc on the other. The structure can be described as a cubic packing of a triacontahedron whose center is partially occupied by a Zn atom. This partially occupied site turned out to play a major role in understanding the lattice dynamics. Data from inelastic neutron scattering evidence a Van Hove singularity in the vibrational spectrum of Mg(2)Zn(11) for an energy as low as 4.5 meV, which is a unique feature for a nearly-close-packed metallic alloy. This corresponds to a gap opening at the Brillouin zone boundary and an interaction between a low-lying optical branch and an acoustic one, as could be deduced from the dispersion relation measured by inelastic x-ray scattering. Second, the measured phonon density of states exhibits many maxima, indicating strong mode interactions across the whole energy range. The origin of the low-energy modes in Mg(2)Zn(11) and other features of the vibrational spectra are studied, using both ab initio and empirical potential calculations. A detailed analysis of vibrational eigenmodes is presented, linking features in the vibrational spectrum to atomic motions within structural building blocks.
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| 3. |
- Euchner, H., et al.
(författare)
-
Anomalous vibrational dynamics in the Mg2Zn11 phase
- 2011
-
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:14, s. 144202-
-
Tidskriftsartikel (refereegranskat)abstract
- We present a combined experimental and theoretical study of the structure and the lattice dynamics in the complex metallic alloy Mg2Zn11, by means of neutron and x-ray scattering, as well as ab initio and empirical potential calculations. Mg2Zn11 can be seen as an intermediate step in structural complexity between the simple Laves-phase MgZn2 on one side, and the complex 1/1 approximants and quasicrystals ZnMgAl and Zn(Mg)Sc on the other. The structure can be described as a cubic packing of a triacontahedron whose center is partially occupied by a Zn atom. This partially occupied site turned out to play a major role in understanding the lattice dynamics. Data from inelastic neutron scattering evidence a Van Hove singularity in the vibrational spectrum of Mg2Zn11 for an energy as low as 4.5 meV, which is a unique feature for a nearly-close-packed metallic alloy. This corresponds to a gap opening at the Brillouin zone boundary and an interaction between a low-lying optical branch and an acoustic one, as could be deduced from the dispersion relation measured by inelastic x-ray scattering. Second, the measured phonon density of states exhibits many maxima, indicating strong mode interactions across the whole energy range. The origin of the low-energy modes in Mg2Zn11 and other features of the vibrational spectra are studied, using both ab initio and empirical potential calculations. A detailed analysis of vibrational eigenmodes is presented, linking features in the vibrational spectrum to atomic motions within structural building blocks.
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| 4. |
- Jacquet, Quentin, et al.
(författare)
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A Fundamental Correlative Spectroscopic Study on Li 1-x NiO 2 and NaNiO 2
- 2024
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Ingår i: Advanced Energy Materials. - 1614-6840 .- 1614-6832. ; In Press
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Tidskriftsartikel (refereegranskat)abstract
- The intricate relationship between local atomic arrangements and electronic states significantly influences the electrochemical properties of Li-ion battery cathode materials. Despite decades of investigation, a consensus regarding the local atomic and electronic structure of LiNiO2 remains elusive. This ambiguity stems from the potential distortion of Ni sites, either via Jahn-Teller (JT) distortion or bond disproportionation (BD), complicating the understanding of the charge compensation mechanism involving Ni and O. This study compares the structures of LiNiO2 and NaNiO2, a JT system, using an innovative approach that integrates bulk spectroscopy techniques on standardized interoperable samples for enhanced reliability. While X-r and theoretical calculations fail to differentiate between the proposed scenarios, Raman spectroscopy highlights local structural distinctions between monoclinic NaNiO2 and rhombohedral LiNiO2. HAXPES confirms various formal oxidation states for Ni, supported by RIXS data indicating 3d8 states, emphasizing negative charge transfer from Ni and some bond disproportionation in LiNiO2. Regarding charge compensation, XRS and RIXS suggest oxygen hole involvement in redox activity, whereas Raman spectroscopy does not detect molecular oxygen. This comprehensive spectroscopic analysis highlights the importance of correlative characterization workflows in elucidating complex structural-electrochemical relationships.
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| 5. |
- Matsubara, Nami, et al.
(författare)
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Cation Distributions and Magnetic Properties of Ferrispinel MgFeMnO4
- 2020
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Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 59:24, s. 17970-17980
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Tidskriftsartikel (refereegranskat)abstract
- The crystal structure and magnetic properties of the cubic spinel MgFeMnO4 were studied by using a series of in-house techniques along with large-scale neutron diffraction and muon spin rotation spectroscopy in the temperature range between 1.5 and 500 K. The detailed crystal structure is successfully refined by using a cubic spinel structure described by the space group Fd3¯ m. Cations within tetrahedral A and octahedral B sites of the spinel were found to be in a disordered state. The extracted fractional site occupancies confirm the presence of antisite defects, which are of importance for the electrochemical performance of MgFeMnO4 and related battery materials. Neutron diffraction and muon spin spectroscopy reveal a ferrimagnetic order below TC = 394.2 K, having a collinear spin arrangement with antiparallel spins at the A and B sites, respectively. Our findings provide new and improved understanding of the fundamental properties of the ferrispinel materials and of their potential applications within future spintronics and battery devices.
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| 6. |
- Torino, Nico, 1982, et al.
(författare)
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The influence of cation ordering, oxygen vacancy distribution and proton siting on observed properties in ceramic electrolytes: the case of scandium substituted barium titanate
- 2017
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Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 46:26, s. 8387-8398
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Tidskriftsartikel (refereegranskat)abstract
- The origin of the 2-order of magnitude difference in the proton conductivity of the hydrated forms of hexagonal and cubic oxygen deficient BaScxTi1-xO3-delta (x = 0.2 and x = 0.7) was probed using a combination of neutron diffraction and density functional theory techniques to support published X-ray diffraction, conductivity, thermogravimetric and differential scanning calorimetry studies. Cation ordering is found in the 6H structure type (space group P6(3)/mmc) adopted by BaSc0.2Ti0.8O3-delta with scandium preferentially substituting in the vertex sharing octahedra (2a crystallographic site) and avoiding the facesharing octahedra (4f site). This is coupled with oxygen vacancy ordering in the central plane of the facesharing octahedra (O1 site). In BaSc0.7Ti0.3O3-delta a simple cubic perovskite (space group Pm3m) best represents the average structure from Rietveld analysis with no evidence of either cation ordering or oxygen vacancy ordering. Significant diffuse scattering is observed, indicative of local order. Hydration in both cases leads to complete filling of the available oxygen vacancies and permits definition of the proton sites. We suggest that the more localised nature of the proton sites in the 6H structure is responsible for the significantly lower proton conduction observed in the literature. Within the 6H structure type final model, proton diffusion requires a 3-step process via higher energy proton sites that are unoccupied at room temperature and is also likely to be anisotropic whereas the highly disordered cubic perovskite proton position allows 3-dimensional diffusion by well-described modes. Finally, we propose how this knowledge can be used to further materials design for ceramic electrolytes for proton conducting fuel cells.
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