Structural, elastic, electronic, thermoelectric, and thermodynamic properties of cubic LaMgX2(X=Cd, Zn, Hg): For sustainable technologies
Source abstract
Abstract
In this study, we investigate the structural, elastic, electronic, and thermodynamic properties of LaMgX2 (X = Zn, Cd, Hg) intermetallic hydrides using first-principle calculations based on density functional theory. The compounds exhibit metallic behavior with relatively high bulk moduli, suggesting good mechanical stability. The thermodynamic parameters, such as Debye temperature and entropy, were derived and analyzed to evaluate their thermal stability. Furthermore, the hydrogen storage potential of these compounds was assessed, revealing favorable characteristics for reversible hydrogen absorption and desorption. In addition, their thermoelectric properties were investigated by evaluating key indicators such as the Seebeck coefficient, electrical conductivity, and the electronic contribution to thermal conductivity. These insights into energy transport behavior further support their multifunctional potential. Overall, these findings highlight the potential of LaMgM2 hydrides as promising candidates for hydrogen storage applications, especially in energy-efficient technologies.
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Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Advanced Thermoelectric Materials and Devices · Rare-earth and actinide compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratory of Materials Physics, Radiation and Nanostructure (LPMRN), University Mohamed El Bachir El Ibrahimi of Bordj Bou Arreridj 1 , 34000 Bordj Bou Arreridj,
Research Unit on Emerging Materials (RUEM), University of Setif 1 2 , 19000 Setif,
Department of Chemistry, Faculty of Sciences, University of M’sila University Pole 3 , Road Bourdj Bou Arreiridj, 28000 M’sila,
Laboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1 4 , 19000 Setif,
Department of Chemistry, College of Science, King Saud University 5 , Riyadh 11451,
Department of Biological and Chemical Engineering, Aarhus University 6 , Norrebrogade 44, 8000 Aarhus C,
Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University 7 , Chennai, Tamil Nadu 602105,
Funding
King Saud University
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