An experimental and first-principles investigation of noncentrosymmetric cubic Re3W

Abstract Noncentrosymmetric cubic Re 3 W (NCS c-Re 3 W) is a promising materials for structural and functional applications. The Re 3 W powders were prepared by spray drying method combined with two steps reduction by hydrogen. The lattice constants are experimentally determined by Rietveld refinement method based on XRD data. The structural, mechanical, thermodynamic and electronic properties of NCS c-Re 3 W have been systematically investigated by density functional theory and quasi-harmonic approaches. The calculated lattice constant and constant volume heat capacity C V of NCS c-Re 3 W are in excellent agreement with the experimental results. According to the mechanical characteristics analysis, NCS c-Re 3 W is considered as a ductile and anisotropic material with high bulk, shear and Young's module, which suggests that NCS c-Re 3 W is an excellent structural material. Electronic structures calculations shows large density of states at the Fermi level, which indicates that the NCS c-Re 3 W is a promising candidate for thermionic cathode. This work will provide a comprehensive understanding on the fundamental properties of NCS c-Re 3 W compound.