Insight into the physical properties of the inter-metallic titanium-based binary compounds

Herein, we present the structural, magnetic, electronic along with elastic properties of inter-metallic X3Ti (X = Ce, Eu, Nd, Pm and Yb) compounds studied using density functional theory (DFT). These features are computed by means of the full potential linearized augmented plane wave (FP-LAPW) process within the generalized gradient of exchange and correlation approximation with the added Hubbard U-term for on-site coulomb interaction (GGA + U). The ground state properties including the lattice parameter (a0), the bulk modulus (B) and its pressure derivative (B′) are computed which are consistent with the experimental along with other theoretical findings available. The metallic behavior of all these compounds is revealed by the band structures. Sub-orbitals of the transition/lanthanide elements comprising d and f have a massive significance to those of the density of states. We have investigated also the magnetic properties of X3Ti (X = Ce, Eu, Nd, Pm and Yb) inter-metallic compounds using a GGA + U. By calculating the magnetic moments for all the investigated compounds, we found that all our compounds represent ferromagnetic behavior. We have computed the elastic constants for these compounds for the first time. Elastic parameters indicate value for shear modulus (G), bulk modulus (B), Young's modulus (Y), Poison's ratio (ѵ) and anisotropy (A) which eventual results in ductility, strength, toughness and brittleness of these materials in accordance with Pugh’s criteria. With the accord of Pugh’s criteria, we have reported that all our compounds are brittle. The above findings may add comprehensive insight in understanding the physical properties of Ti-based intermetallics.