Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds

Abstract

The structural, electronic, elastic, bonding and thermal properties of CoX (X=Ti, Zr and Hf) have been investigated using ab initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state and electronic properties such as lattice constant (a0), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of states at Fermi level N(EF) are reported with experimental and available theoretical results. Electronic and bonding patterns of these compounds have been analyzed from band structure, Fermi surfaces and contour plots. The elastic constants (C11, C12 and C44) and mechanical properties are also estimated. From the elastic constant, it is inferred that these compounds are mechanically stable in B2 phase. Ductility for these compounds is further analyzed by calculating the ratio of B/GH and Cauchy’s pressure (C12–C44). Our calculated results reveal that all these compounds are ductile in nature.