Hydrogen storageInvestigation of the elastic properties of Mg7NbH16 hydride

Bouhadda Y; Bououdina M; Fenineche N; Boudouma Y

Article Details

Hydrogen storageInvestigation of the elastic properties of Mg7NbH16 hydride

Authors:

Bouhadda Y | Bououdina M | Fenineche N | Boudouma Y

Publisher:

Centre de Développement des énergies renouvelables

Journal:

Rеvuе des Energies Renouvelables Vol.18 Issue 3, pp.503-512

Document Type:

Article

Publication Date:

9/2015

Document Language:

English

Document ID (Org No.):

2001550804

pISSN:

2716-8247

Keywords:

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, Lamé'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.

Article Details

Hydrogen storageInvestigation of the elastic properties of Mg7NbH16 hydride

Authors:

Bouhadda Y | Bououdina M | Fenineche N | Boudouma Y

Publisher:

Centre de Développement des énergies renouvelables

Journal:

Rеvuе des Energies Renouvelables Vol.18 Issue 3, pp.503-512

Document Type:

Article

Publication Date:

9/2015

Document Language:

English

Document ID (Org No.):

2001550804

pISSN:

2716-8247

Magnesium alloys

Mechanical properties

Density functional theory

Hydrogen storage

Issues

Article Details

Hydrogen storageInvestigation of the elastic properties of Mg7NbH16 hydride

Authors: Bouhadda Y | Bououdina M | Fenineche N | Boudouma Y

Publisher: Centre de Développement des énergies renouvelables

Journal: Rеvuе des Energies Renouvelables Vol.18 Issue 3, pp.503-512

Document Type: Article

Publication Date: 9/2015

Document Language: English

Document ID (Org No.): 2001550804

pISSN: 2716-8247

Magnesium alloys

Mechanical properties

Density functional theory

Hydrogen storage

Issues

Authors:

Bouhadda Y | Bououdina M | Fenineche N | Boudouma Y

Publisher:

Centre de Développement des énergies renouvelables

Journal:

Rеvuе des Energies Renouvelables Vol.18 Issue 3, pp.503-512

Document Type:

Article

Publication Date:

9/2015

Document Language:

English

Document ID (Org No.):

2001550804

pISSN:

2716-8247