First Principles Study on Structural, Electronic, Elastic and Thermal Properties of Equiatomic MTi (M = Fe, Co, Ni)

Abstract

We have investigated the structural, electronic, elastic and thermal properties of MTi (M = Fe, Co and Ni) using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) and local spin density approximation (LSDA). We have calculated 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) which are in good agreement with experimental and available other theoretical results. The elastic constants (C11, C12 and C44) and mechanical properties such as Poisson’s ratio (? ), Young’s modulus (E), shear modulus (GH), anisotropic factor (A) are also calculated which are agree well with the experimental and other theoretical results. Ductility for these compounds have been analyzed by Pugh’s rule (B/GH ratio) and Cauchy pressure (C12 - C44). Our calculated results reveals that NiTi is most ductile amongst the MTi (M = Fe, Co and Ni) compounds.Keywords: Ab-initio, electronic properties, elastic properties, thermal properties.