@inproceedings{c3e152a9f6a3489eacaef0b8deb2be78,
title = "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, 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.",
keywords = "Cu-Li-Mg-h, Density functional theory (DFT), Neutron scattering, Phonons",
author = "Braga, {M. H.} and S{\'a}, {M. H.} and Ferreira, {J. A.} and Daemen, {L. L.}",
year = "2013",
doi = "10.4028/www.scientific.net/MSF.730-732.799",
language = "English",
isbn = "9783037854938",
series = "Materials Science Forum",
publisher = "Trans Tech Publications Ltd",
pages = "799--804",
editor = "Pinto, {Ana Maria Pires} and Pouzada, {Antonio Sergio}",
booktitle = "Advanced Materials Forum VI",
note = "6th International Materials Symposium, Materiais 2011 ; Conference date: 18-04-2011 Through 20-04-2011",
}