Peculiarities of Thermoelectric Half-Heusler Phase Formation in Gd-Ni-Sb and Lu-Ni-Sb Ternary Systems.

Abstract The phase equilibria in the Gd–Ni–Sb and Lu-Ni-Sb ternary systems were studied at 873 K by X-ray and metallographic analyses in the whole concentration range. The interaction of the elements in the Gd–Ni–Sb system results the formation of five ternary compounds at investigated temperature: Gd5Ni2Sb (Mo5SiB2-type), Gd5NiSb2 (Yb5Sb3-type), GdNiSb (MgAgAs-type), Gd3Ni6Sb5 (Y3Ni6Sb5-type), and GdNi0.72Sb2 (HfCuSi2-type). At investigated temperature the Lu-Ni-Sb system is characterized by formation of the LuNiSb (MgAgAs-type), Lu5Ni2Sb (Mo5SiB2-type), and Lu5Ni0.56Sb2.44 (Yb5Sb3-type) compounds. The disordering in the crystal structure of half-Heusler GdNiSb and LuNiSb was revealed by EPMA and studied by means of Rietveld refinement and DFT modeling. The performed electronic structure calculations are in good agreement with electrical transport property studies.