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Neutron powder diffraction and first-principles computational studies of CuLi(x...

M. H. Braga; J. J. A. Ferreira; J. Siewenie; Th. Proffen; S. C. Vogel; L. L. Daemen

A small addition of Li changes the orthorhombic structure of CuMg2 to hexagonal CuLixMg2−x (x=0.08). Determining the Li content of the ternary phase and Li atomic positions was our main objective for this work. For this reason we performed neutron diffraction at several different temperatures below and above room temperature. The results obtained on two neutron powder diffractometers were compared with X-ray di...


New Promising Hydride Based on the Cu-Li-Mg System

M. H. Braga; A. Acatrinei; M. Hartl; S. Vogel; Th. Proffen; L. Daemen

We investigated the ternary Cu-Li-Mg system, in particular the CuLixMg2-x (x =0.08) for hydrogen storage. Instead of crystallizing in an orthorhombic phase, as CuMg2, thisphase presents a hexagonal structure very similar to that of NiMg2 and NiMg2H0.3. In this workwe will discuss the structure of CuLixMg2-x by the analysis of the neutron scattering data andfirst principles calculations. The first results for a ...


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