A5086262542- Hydrogen Storage and Materials
- Rare-earth and actinide compounds
- Intermetallics and Advanced Alloy Properties
- Metallurgical and Alloy Processes
- Advanced Chemical Physics Studies
- Heusler alloys: electronic and magnetic properties
- Magnetic Properties of Alloys
- Nuclear Materials and Properties
- Ammonia Synthesis and Nitrogen Reduction
- Machine Learning in Materials Science
- Advanced Thermoelectric Materials and Devices
- Magnetic and transport properties of perovskites and related materials
- Magnesium Alloys: Properties and Applications
- MXene and MAX Phase Materials
- High Temperature Alloys and Creep
- Thermodynamic and Structural Properties of Metals and Alloys
- X-ray Diffraction in Crystallography
- High-pressure geophysics and materials
- Magnetic properties of thin films
- Crystallography and molecular interactions
- Inorganic Chemistry and Materials
- Catalytic Processes in Materials Science
- Computational Drug Discovery Methods
- Iron-based superconductors research
- Advanced materials and composites
Institut de Chimie et des Matériaux Paris-Est
2016-2025
Université Paris-Est Créteil
2016-2025
National Institute for Materials Science
2023-2025
LINK - Laboratory for Innovative Key Materials and Structures
2023-2025
Centre National de la Recherche Scientifique
2015-2024
Paris-Est Sup
2015-2019
Université Paris Cité
2013-2016
Laboratoire de Chimie Physique
2010
Tokai University
2006-2008
Université Paris-Sud
2003-2005
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The group international experts contributing to IEA Task 32 Hydrogen Based Energy Storage recently published two review papers presenting activities focused magnesium based and Mg compounds energy This article not only overviews latest both fundamental aspects Mg-based hydrides their applications, but also presents a historic overview topic outlines projected future developments. Particular...
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The “Magnesium group” international experts contributing to IEA Task 32 “Hydrogen Based Energy Storage” recently published two review papers presenting activities group focused magnesium based and Mg compounds energy This article not only overviews latest both fundamental aspects Mg-based hydrides their applications, but also presents a historic overview topic outlines projected future...
While the overwhelming number of papers on multi-principal-element alloys (MPEAs) focus mechanical and microstructural properties, there has been growing interest in these as solid-state hydrogen stores. We report here synthesis optimization, physicochemical sorption properties Ti0.325V0.275Zr0.125Nb0.275. This alloy was prepared by two methods, high temperature arc melting ball milling under Ar, crystallizes into a single-phase bcc structure. MPEA shows single transition from initial phase...
Conflicting results on the La–Ni phase diagram still exist about equilibrium state of intermetallic compounds such as La2Ni7 and La5Ni19. Moreover, substitution rare earth by Mg element increases doubts stability in La–Mg–Ni ternary system. In this paper, ABy phase, where y = (5n + 4)/(n 2) n 1–5, has been studied system, with A La, B Ni. The formation is explained stacking along c axis × [AB5] [A2B4] units following two possible sequences, one rhombohedral other hexagonal symmetry, called,...
Our main motivation is to propose an efficient approach generate novel multi-element stable chemical compounds that can be used in real world applications. This task formulated as a combinatorial problem, and it takes many hours of human experts construct, evaluate new data. Unsupervised learning methods such Generative Adversarial Networks (GANs) efficiently produce Cross-domain were reported achieve exciting results image processing However, the domain materials science, there need...
Complex hydrides are attracting increasing attention as promising solid hydrogen storage materials, yet theoretically exploring their chemical space is a challenging task due to often intricate structures. In this work, we present an improved evolutionary crystal structure prediction method tailored systems with rigid building blocks, enabling reduction in search dimensionality without losing relevant solutions and significantly speeding up the search. The developed was validated by...
An extensive exploration of the chemical space was conducted to design and identify promising multicomponent cubic alloys with appropriate enthalpy reaction for hydrogen storage applications. We aim suitable absorption conditions ambient conditions, according favorable thermodynamic criteria, while addressing computational challenges in modeling large-scale systems. 18 elements were selected, leading systematic investigation over 8000 quinary alloy systems across four distinct crystal phases...
The phase equilibria and thermodynamic properties of the Mo–Re system are studied by combining first-principle CALPHAD approach. mixing enthalpies in bcc hcp solution phases estimated calculations using special quasirandom structures. liquid, described a substitutional model. intermetallic phases, σ χ, with compound energy formalism with, respectively, 5 4 sublattices (SL) formation all end-members directly from ab initio calculations. A diagram agreement available experimental knowledge is...
Mechanical alloying is widely used for the synthesis of hydrogen storage materials. However, amorphization and contamination triggered by long-time milling are serious drawbacks obtaining efficient storage. In this work, short-time ball explored a representative hydride forming compound: TiNi. Through structural, morphological chemical characterizations, we evidence that formation TiNi complete in only 20 min with minor Fe (0.2 wt%). Cross-sectional analysis powder stuck on balls reveals...
First-principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected the basis experimental data and possible interstitial sites. For each M-H system, calculated enthalpies formation represented as functions H composition. The zero-point energy correction was considered most stable hydrides via additional harmonic phonon calculations. sequence (ground-state) given by convex hull found in satisfactory...
The authors explore the origin of low lattice thermal conductivity in chalcogenide InTe using dynamics calculations and inelastic neutron scattering experiments on a Bridgman-grown single crystal.
Half-metallic ferromagnets (HMF) are on one of the most promising materials in field spintronics due to their unique band structure consisting spin sub-band having metallic characteristics along with another semiconductor-like behavior. In this work, we report synthesis a novel quaternary Heusler alloy FeMnVAl and have studied structural, magnetic, transport, electronic properties complemented first-principles calculations. Among different possible structurally ordered arrangements, optimal...
In this work, we report the successful synthesis of a Fe-based novel half-metallic quaternary Heusler alloy FeMnVGa and its structural, magnetic transport properties probed through different experimental methods theoretical technique. Density functional theory (DFT) calculations performed on types structure reveal that Type-2 ordered (space group: F-43m, Ga at 4a, V 4b, Mn 4c Fe 4d) possess minimum energy among all variants. Ab-initio simulations in Type 2 further compound is ferromagnet...
The total energies of all the ordered configurations σ and χ phases have been calculated by using first principles methodology in both Mo–Re W–Re systems. These two complex structures possess 5 4 inequivalent sites generating 32 16 different configurations, respectively, for a binary A–B system. converged fully relaxed used to compute occupancy as function composition temperature Bragg–Williams approximation complete range. It is shown that configurational entropy stabilizes results evidence...
The catalytic hydrogenation of CO2 at the surface a metal hydride and corresponding segregation were investigated. processes on Mg2NiH4 analyzed by in situ X-ray photoelectron spectroscopy (XPS) combined with thermal desorption (TDS) mass spectrometry (MS), time-of-flight secondary ion (ToF-SIMS). during hydrogen was activity measurement flow reactor, gas chromatograph (GC) MS. We conclude that for methanation reaction, dissociation H2 molecules is not rate controlling step but dissociative...
The Frank-Kasper phases, known as topologically close-packed (tcp) are interesting examples of intermetallic compounds able to accommodate large homogeneity ranges by atom mixing on different sites. Among them, the χ and σ phases present two competing complex crystallographic structures, stability which is driven both geometric electronic factors. Rhenium (Re) element forming largest number binary phases. Its central position among transition metals in periodic table plays an important role...