The structural, mechanical and electronic properties of NbXSi (X=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds from first-principles calculations

Abstract

We used the first-principles calculations with density functional theory to investigate the structural, mechanical and electronic properties of ternary equiatomic NbXSi (X = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds. The crystal parameters after optimizing are well agreement with the available data. Independent elastic constants, bulk modulus, shear modulus, Young's modulus and B/G, Poisson's ratio along with anisotropy reflect that NbXSi compounds are mechanical stable, ductile and anisotropic. The corresponding electronic properties of NbXSi compounds are discussed by density of states, Mulliken population and charge density. It can be seen that all NbXSi compounds are conductors and the elaborate hybridization between elements and the bond properties are reflected by density of states, Mulliken population and charge density.