Neutron powder diffraction and first-principles computational studies of CuLixMg2-x (x ≅ 0.08), CuMg2, and Cu2Mg

被引：10

作者：

Braga, M. H. ^{[1
,2
,3
]}

Ferreira, J. J. A. ^{[4
]}

Siewenie, J. ^{[3
]}

Proffen, Th. ^{[3
]}

Vogel, S. C. ^{[3
]}

Daemen, L. L. ^{[3
]}

机构：

[1] Univ Porto, Fac Engn, CEMUC, P-4200465 Oporto, Portugal

[2] Univ Porto, Fac Engn, Dept Engn Phys, P-4200465 Oporto, Portugal

[3] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos, NM 87545 USA

[4] LNEG Lab, P-4466956 Sao Mamede de Infesta, Portugal

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2010年 / 183卷 / 01期

关键词：

Cu-Li-Mg; Neutron diffraction; First-principles calculations; X-ray diffraction; Rietveld refinement; Pair distribution function; HYDROGEN; MAGNESIUM; PHASE;

D O I：

10.1016/j.jssc.2009.09.010

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 diffraction (XRD) data, and with first-principles calculations. The first-principles calculations are in good agreement with Rietveld-refined data from neutron diffraction, but do not show a marked preference for one of several possible Li sites. The pair distribution function (PDF) fitting is consistent with Li substituting only Mg1 (1/2, 0, z). Interstitial spaces in the structure of CuMg2 and of CuLixMg2-x were also considered, but are unlikely to be occupied by Li. Neutron diffraction data for binary CuMg2 and Cu2Mg were also obtained. Published by Elsevier Inc.

引用

页码：10 / 19

页数：10

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