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      Effect of Zr 3Fe addition on hydrogen storage behaviour of Ti 2CrV alloys

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          Abstract

          In this work, the hydrogen storage behavior of Ti 2CrV + X wt.% Zr 3Fe, where X = 2, 4, 6, 8 and 10 was investigated. The synthesis of all samples was carried out through arc-melting, followed by comprehensive characterization using X-ray diffraction, scanning electron microscopy, and energy-dispersive spectroscopy. The pure-Ti 2CrV as-cast sample presented a single-phase microstructure. However, the addition of the Zr 3Fe led to a remarkable transformation, resulting in the appearance of a Zr-rich secondary phase. It was found that the first hydrogenation is improved with the addition of at least 6 wt% of Zr 3Fe, avoiding any preheating of the sample. These samples achieved their maximum capacity in approximately 10 min at room temperature. The maximum capacity recorded was 4.2 wt% H for the sample with X = 6 wt% Zr 3Fe, while for X = 8 and 10 wt% Zr 3Fe, the capacity recorded was 4.1 wt% and 4.0 wt%, respectively.

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          TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++

          TOPAS and its academic variant TOPAS-Academic are nonlinear least-squares optimization programs written in the C++ programming language. This paper describes their functionality and architecture. The latter is of benefit to developers seeking to reduce development time. TOPAS allows linear and nonlinear constraints through the use of computer algebra, with parameter dependencies, required for parameter derivatives, automatically determined. In addition, the objective function can include restraints and penalties, which again are defined using computer algebra. Of importance is a conjugate gradient solution routine with bounding constraints which guide refinements to convergence. Much of the functionality of TOPAS is achieved through the use of generic functionality; for example, flexible peak-shape generation allows neutron time-of-flight (TOF) peak shapes to be described using generic functions. The kernel of TOPAS can be run from the command line for batch mode operation or from a closely integrated graphical user interface. The functionality of TOPAS includes peak fitting, Pawley and Le Bail refinement, Rietveld refinement, single-crystal refinement, pair distribution function refinement, magnetic structures, constant wavelength neutron refinement, TOF refinement, stacking-fault analysis, Laue refinement, indexing, charge flipping, and structure solution through simulated annealing.
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            Hydrogen storage in high-entropy alloys with varying degree of local lattice strain

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              Hydrogen storage of C14-CruFevMnwTixVyZrz alloys

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                Author and article information

                Contributors
                Journal
                Heliyon
                Heliyon
                Heliyon
                Elsevier
                2405-8440
                21 November 2023
                December 2023
                21 November 2023
                : 9
                : 12
                : e22537
                Affiliations
                [a ]Hydrogen Research Institute, Université Du Québec à Trois-Rivières, QC, G9A 5H7, Canada
                [b ]Universidad de Santander, Facultad de Ingenierías y Tecnologías, Instituto de Investigación Xerira, Bucaramanga, Colombia
                [c ]Centre de Métallurgie du Québec, 3095 Rue Westinghouse Parc Industriel Des Hautes-Forges, Trois-Rivières, Québec, G9A 5H7, Canada
                Author notes
                []Corresponding author. Hydrogen Research Institute, Université Du Québec à Trois-Rivières, QC, G9A 5H7, Canada. daniela.bellon@ 123456uqtr.ca dan.bellon@ 123456mail.udes.edu.co
                Article
                S2405-8440(23)09745-1 e22537
                10.1016/j.heliyon.2023.e22537
                10686885
                38046138
                e4fc90fd-b30f-41c7-adb4-98a0b2a8e55e
                © 2023 The Authors

                This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                : 28 July 2023
                : 2 November 2023
                : 14 November 2023
                Categories
                Research Article

                hydrogen storage,metal hydrides,ticrv system,crystal structure,x-ray diffraction

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