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

Abstract:

Density Functional Theory (DFT) calculations were performed. They were firstly implemented to optimize the structure and refine the stoichiometry of the only ternary compound, CuLi_0.08Mg_1.92 of the Cu-Li-Mg system. Furthermore using DFT, several possible structures of CuMg₂H_x 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 CuMg₂H_x (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.

• Periodical: Materials Science Forum (Volumes 730-732)
• Pages: 799-804
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.730-732.799
• Online since: November 2012
• Authors: Maria Helena Braga, Maria Helena Sá, Jorge A. Ferreira, Luke L. Daemen
• Keywords: Cu-Li-Mg-H, Density Function Theory (DFT), Neutron Scattering, Phonons

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