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

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

doi:10.1016/j.jssc.2009.09.010

Neutron powder diffraction and first-principles computational studies of CuLi_xMg_2-x (x≅0.08), CuMg₂, and Cu₂Mg

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

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

A small addition of Li changes the orthorhombic structure of CuMg₂ to hexagonal CuLi_xMg_2-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 CuLi_xMg_2-x were also considered, but are unlikely to be occupied by Li. Neutron diffraction data for binary CuMg₂ and Cu₂Mg were also obtained.

Original language	English
Pages (from-to)	10-19
Number of pages	10
Journal	Journal of Solid State Chemistry
Volume	183
Issue number	1
DOIs	https://doi.org/10.1016/j.jssc.2009.09.010
State	Published - Jan 2010
Externally published	Yes

Funding

M.H. Braga would like to acknowledge Portuguese Science Foundation, FCT, for the sabbatical grant (SFRH/BSAB/791/2008). This work has benefited from the use of NPDF and HIPPO at the Lujan Center at Los Alamos Neutron Science Center, funded by DOE Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52-06NA25396. The upgrade of NPDF has been funded by NSF through grant DMR 00-76488.

Funders	Funder number
National Science Foundation	DMR 00-76488
U.S. Department of Energy	DE-AC52-06NA25396
Basic Energy Sciences
Los Alamos National Laboratory
Fundação para a Ciência e a Tecnologia	SFRH/BSAB/791/2008

Keywords

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

Access to Document

10.1016/j.jssc.2009.09.010

Cite this

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

abstract = "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.",

keywords = "Cu-Li-Mg, First-principles calculations, Neutron diffraction, Pair distribution function, Rietveld refinement, X-ray diffraction",

author = "Braga, {M. H.} and Ferreira, {J. J.A.} and J. Siewenie and Th Proffen and Vogel, {S. C.} and Daemen, {L. L.}",

year = "2010",

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AU - Ferreira, J. J.A.

AU - Siewenie, J.

AU - Proffen, Th

AU - Vogel, S. C.

AU - Daemen, L. L.

PY - 2010/1

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N2 - 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.

AB - 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.

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