Ab-initio study on ‘Zn’ doped rare earth magnesium alloy

First principles calculations based on the density functional theory are performed to study the structural and electronic properties of Gd8-xZnxMg8 (x=0, 2, 4 and 6) compounds. The calculated lattice constants of Gd8-xZnxMg8 obey the Vegard’s law with a marginal upward bowing. Obtained values of the...

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Bibliographic Details
Main Authors: Kumari, Meena, Banger, Suman, Rajpoot, Priyanka, Verma, U. P.
Format: Conference Proceeding
Language:English
Subjects:
Bowing
Bulk modulus
Density functional theory
First principles
Gadolinium
Lattice parameters
Magnesium base alloys
Mathematical analysis
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Summary:First principles calculations based on the density functional theory are performed to study the structural and electronic properties of Gd8-xZnxMg8 (x=0, 2, 4 and 6) compounds. The calculated lattice constants of Gd8-xZnxMg8 obey the Vegard’s law with a marginal upward bowing. Obtained values of the bulk modulus increase from the lower to the higher ‘Zn’ concentration in Gd8-xZnxMg8. The analysis of the obtained band structures and densities of states show metallic character of Gd8-xZnxMg8. Gd-f atom plays central role in the band formation of the alloys due to large number of valance electrons in the outermost shell of the Gd atom.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0017368