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Experimental and DFT study of the V–Co–Sb ternary system

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Abstract The phase diagram of the V–Co–Sb ternary system was constructed at 870 K over the whole concentration range using X-ray powder diffraction and electron probe microanalysis. The formation of one… Click to show full abstract

Abstract The phase diagram of the V–Co–Sb ternary system was constructed at 870 K over the whole concentration range using X-ray powder diffraction and electron probe microanalysis. The formation of one ternary compound VCoSb with MgAgAs type structure (half-Heusler phase, space group F-43m, a = 0.57838(2) nm) was confirmed. The influence of V doping on electrical transport property behavior of the binary skutterudite CoSb3 (CoAs3-type, space group Im-3) was studied by measurements of electrical resistivity and Seebeck coefficient as well as ab initio DFT calculations.

Keywords: system; study ternary; dft study; ternary system; experimental dft

Journal Title: Journal of Alloys and Compounds
Year Published: 2018

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