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• W2552205895 abstract "Structural, mechanical and electronic structure properties of Mg7NbH16 were investigated using the norm-conserving pseudo-potentials and plane waves (PP-PW) within the general gradient approximation (GGA) in the frame of density functional theory (DFT). The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants Cij of Mg7NbH16 were calculated for the first time. The Mg7NbH16 compound is found to be mechanically stable. The bulk modulus of single crystals has been derived using elastic constants. The results are discussed and compared with the calculated bulk modulus reported in the literature. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame's coefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. According to the obtained results, Mg7NbH16 can be classified as ductile material. The shear anisotropic factors and the elastic anisotropy are also discussed. A Debye temperature of 619 K was also determined using theoretical elastic constants. Resume - Dans ce travail, nous avons etudies les proprietes structurelles, mecaniques et electroniques de Mg7NbH16, en utilisant la methode des pseudo-potentiels combinee aux ondes planes (PP-PW) dans le cadre de la theorie de la densite fonctionnelle (DFT). Les parametres de maille calcules sont en excellent accord avec les donnees experimentales et theoriques disponibles. Les constantes elastiques Cij de Mg7NbH16 ont ete calculees pour la premiere fois. Le compose Mg7NbH16 est mecaniquement stable. Le module de compression a ete obtenu en utilisant les constantes elastiques. Les resultats sont discutes et compares avec le module de compression rapporte dans la litterature. Les modules elastiques polycristallins (le module de cisaillement, le module de Young, le coefficient de Poisson, les coefficients de Lame, les vitesses du son et de la temperature de Debye) ont ete derives a partir des constantes elastiques monocristallines obtenues. Nos resultats montrent que le Mg7NbH16 peut etre classe comme materiau ductile. Les facteurs d'anisotropie de cisaillement et l'anisotropie elastique ont ete calcules. Enfin, nous avons determine la temperature de Debye de Mg7NbH16 (619 K) a l'aide des constantes elastiques theoriques." @default.
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• W2552205895 date "2015-09-01" @default.
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• W2552205895 title "Hydrogen storage: Investigation of the elastic properties of Mg7NbH16 hydride" @default.
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