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A theoretical and experimental study of the lithiation of η'-Cu6Sn5 in a lithium-ion battery
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Fysiska institutionen, Kondenserade materiens teori (Fysik IV).
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Fysiska institutionen, Kondenserade materiens teori (Fysik IV).
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Fysiska institutionen, Kondenserade materiens teori (Fysik IV).
Vise andre og tillknytning
2003 (engelsk)Inngår i: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 150, nr 3, s. A330-A334Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Themechanism of Li insertion in -Cu6Sn5 to form Li2CuSn isdiscussed in detail, based on both theoretical calculations and experimentalresults. The mechanism is investigated by means of first principlescalculations, with the full potential linearized augmented plane wave method,in combination with in situ X-ray diffraction experiments. The -Cu6Sn5structure, as well as its lithiated products, were optimized andthe electronic charge density calculated in order to study thechange in bond character on lithiation. The average insertion voltageof the -Cu6Sn5-Li2CuSn transformation has been calculated to be 0.378V, in good agreement with the experimental value.                            

sted, utgiver, år, opplag, sider
2003. Vol. 150, nr 3, s. A330-A334
Emneord [en]
lithium alloys, copper alloys, tin alloys, ab initio calculations, APW calculations, X-ray diffraction, bonds (chemical), secondary cells, electrochemical electrodes
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-89768DOI: 10.1149/1.1544634OAI: oai:DiVA.org:uu-89768DiVA, id: diva2:161504
Tilgjengelig fra: 2002-04-05 Laget: 2002-04-05 Sist oppdatert: 2017-12-30
Inngår i avhandling
1. Augmented Planewaves, Developments and Applications to Magnetism
Åpne denne publikasjonen i ny fane eller vindu >>Augmented Planewaves, Developments and Applications to Magnetism
2002 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

The present thesis concerns method development and applications in the field of first principles electronic structure calculations.

Augmented planewaves combine the simple planewaves with exact solutions of the Schrödinger equation for a spherical potential. This combination yields a very good set of basis functions for describing the electronic structure everywhere in a crystal potential. In the present work, developments of the original augmented planewave (APW) method are presented. It is shown that the exact APW eigenvalues can be found using information from the eigenvalues of the APW secular matrix. This provides a more efficient scheme to solve the APW eigenvalue problem, than the traditional evaluation of the secular determinant. Further, a new way of linearizing the APW method is presented and compared to the traditional linearized APW method (LAPW). Using a combination of the original APW basis functions and the so called local orbitals (lo), the APW+lo linearization is found to reproduce the results of the LAPW method, but already at a smaller basis set size. Another advantage of the new linearization is a faster convergence of forces, with respect to the basis set size, as compared to the LAPW method.

The applications include studies of the non-collinear magnetic configuration in the fcc-based high-temperature phase of iron, γ-Fe. The system is found to be extremely sensitive to volume changes, as well as to a tetragonal distortion of the cubic unit cell. A continuum of degenerate spin spiral configurations, including the global energy minimum, are found for the undistorted crystal. The in-plane anisotropy of the ideal interface between a ferromagnetic layer of bcc Fe and the semiconducting ZnSe crystal is also investigated. In contrast to the four-fold symmetric arrangement of the atoms at the interface, the in-plane magnetic anisotropy displays a large uniaxiality. The calculated easy axes are in agreement with experiments for both Se and Zn terminated interfaces. In addition, calculations of the hyperfine parameters were performed for Li intercalated battery materials.

sted, utgiver, år, opplag, sider
Uppsala: Acta Universitatis Upsaliensis, 2002. s. 67
Serie
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 701
Emneord
Physics, First principles electronic structure calculations, augmented planewaves, non-collinear magnetism, in-plane magnetic anisortopy, hyperfine parameters, Fysik
HSV kategori
Forskningsprogram
fysik
Identifikatorer
urn:nbn:se:uu:diva-1928 (URN)91-554-5286-8 (ISBN)
Disputas
2002-04-26, Polhemssalen, Ångström laboratoriet, Uppsala, 10:15
Opponent
Tilgjengelig fra: 2002-04-05 Laget: 2002-04-05bibliografisk kontrollert

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