High temperature in situ NPD study of crystal structure and phase stability of high TE performance phases: Cu12-xNixSb4S13 and Cu4Sn7S16
A recent study has revealed the beneficial role of Ni on thermoelectric (TE) properties, purity and stability of the Cu12-xNixSb4S13 tetrahedrites. The results have also shown the existence of an important kinetic effect on the phase stability at high temperature. Unfortunately, the similar atomic numbers of Cu and Ni atoms do not allow to determine accurately the crystal structure from Rietveld refinement of the XRD patterns, and the characterization of the associated kinetic effect is limited by the flux of the laboratory X-Ray tube. In parallel, we have also shown that the Cu4Sn7S16 compound exhibits very low intrinsic thermal conductivity related to its complex crystal structure, and, depending of the synthesis method, evidences either a semiconducting or a metallic behavior, suggesting modification of element stoichiometry and sites occupancy, which are not detected by both powder XRD and EDX analyses. In order to determine more precisely the thermal evolution of both crystal structure and chemical composition of these very interesting TE materials and to better understand the associated electric properties, we need high temperature in situ neutron powder diffraction data.
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LEMOINE Pierric; Cédric Bourgès; GUILMEAU Emmanuel and NASSIF Vivian. (2015). High temperature in situ NPD study of crystal structure and phase stability of high TE performance phases: Cu12-xNixSb4S13 and Cu4Sn7S16. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-24-553
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