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Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory (Articolo in rivista)

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Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory (Articolo in rivista) (literal)

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Christensen M.; Iversen B.B.; Bertini L.; Gatti C.; Toprak M.; Muhammed M.; Nishibori E. (2004)
Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory
in Journal of applied physics; AIP, American institute of physics, Melville, NY (Stati Uniti d'America)
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Christensen M.; Iversen B.B.; Bertini L.; Gatti C.; Toprak M.; Muhammed M.; Nishibori E. (literal)

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M. Christensen and B. B. Iversen: Department of Chemistry, University of Aarhus, Danmark-8000 Aarhus C, Denmark L. Bertini and C. Gatti. Istituto di Scienze e Tecnologie Molecolari, via Camillo Golgi 19, 20133 Milano, Italy M. Toprak and M. Muhammed: Materials Chemistry Division, Royal Institute of Technology, Sweden-10044 Stockholm, Sweden E. Nishibori: Department of Applied Physics, Nagoya University, Furo-Cho, Chikosa, Nagoya 464-8603, Japan (literal)

Titolo

Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory (literal)

Abstract

We present neutron and synchrotron powder-diffraction investigations as well as ab initio calculations to elucidate delicate structural features in doped skutterudites. Samples with assumed Fe doping were investigated (FeyCo4Sb12, y=0.4, 0.8, 1.0, and 1.6), as well as samples with formal Ni substitution (Co4-xNixSb12, x=0, 0.4, 0.8, and 1.2). The present study serves as a case story for the determination of fine structural details of thermoelectric skutterudites by diffraction methods in combination with ab initio calculations. We illustrate the problem of fluorescence in the conventional x-ray powder diffraction on the Fe-doped samples by a comparison with the neutron powder-diffraction data. On the series of the Ni-substituted samples, the neutron powder-diffraction data were collected to investigate the exact sitting of the Ni. The sample with the highest Ni substitution sCo2.8Ni1.2Sb12d was also used for high resolution, high-energy synchrotron powder diffraction measurements. These revealed that the sample consists of two skutterudite phases. A complete description of the Ni-substituted samples was obtained in tandem with ab initio calculations, which show that the system contains a Ni-rich sCo0.38Ni3.62Sb12d and a Ni-poor sCo3.76Ni0.24Sb12d) skutterudite phases. (literal)

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