First Principles Calculations and Experiments to Determine the Hydrogenation Process of Cu-Li-Mg

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Maria Helena Sousa Soares de Oliveira Braga (Author) FEUP; Maria Caçote (Author) FEUP; J. A. Ferreira (Author) FEUP; L. L. Daemen (Author) FEUP

Journal

Title: Materials Science Forum

Pages: 799-804

ISSN: 0255-5476

Publisher: Trans Tech Publications Ltd

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Scientific classification

FOS: Natural sciences

Other information

Authenticus ID: P-008-7VZ

DOI: 10.4028/www.scientific.net/MSF.730-732.799

Abstract (EN): Density Functional Theory (DFT) calculations were performed. They were firstly implemented to optimize the structure and refine the stoichiometry of the only ternary compound, CuLi0.08Mg1.92 of the Cu-Li-Mg system. Furthermore using DFT, several possible structures of CuMg2Hx were optimized. Since most of the hydrides are cubic structures or can be considered as distortions of a cubic structure, we have started calculations for CuMg2Hx (x = 4 - 6) with tetragonal and monoclinic structures, similar to those of the hydrides formed by the nearest neighbors of Cu and Mg in the periodic table: NiMg2H4 and CoMg2H5 (e.g. monoclinic C2/c and tetragonal P4/nmm, respectively). It can be concluded that the most stable configuration corresponds to CuMg2H5 with C2/c structure. We have performed several neutron scattering experiments that are in agreement with the first principles calculations.

Language: English

Type (Professor's evaluation): Scientific