Community Research and Development Information Service - CORDIS

The crystal structures of Ni doped skutterudites

All rational design of new materials is based on precise information about the microscopic (atomic) structure of the material. This is because the properties of materials are determined by their atomic composition and 3D structure. Based on 3D structural information structure-property relations may be developed, which can lead to improved materials.

In the present result we have determined the crystal structures of a series of nanostructured skutterudite materials synthesised by partner KTH. The crystal structures were determined by Rietveld refinement of neutron and X-ray powder diffraction data. Of particular importance is the determination of the exact positions of dopant Ni atoms in the Ni(x)Co(1-x)Sb(3) skutterudites, which have been determined for the first time using neutron diffraction measurements. Such information cannot be obtained by the conventional X-ray methods commonly used in materials research.

The information on Ni sitting is vital for rational design of improved skutterudite materials since theoretical calculations by partner CNR have shown that different types of doping can have very different effects on the thermoelectric properties. Based on very accurate synchrotron radiation X-ray powder diffraction measurements obtained at the worlds strongest X-ray source (SPring8 in Japan) we have furthermore established the nature of impurity phases in the samples. These also cannot be determined by conventional X-ray methods.

More information on the NANOTHERMEL project can be found at:

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