Study of cohesive, electronic and magnetic properties of the Ni–In intermetallic system

Abstract

Cohesive, electronic and magnetic properties of the intermetallic system Ni–In, specifically the stable phases Ni3In-hP8, Ni2In-hP6, NiIn-hP6 and Ni2In3-hP5, have been investigated. At present, these materials are of great interest in connection to the application of the In–Sn alloys as lead-free micro-soldering alloys, and considering Ni as the contact material. In spite of this, scarce literature regarding basic thermodynamic properties of the Ni–In intermetallic phases has been found. Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations is used. All the calculations include spin polarization. Structural parameters, formation energies and cohesive properties of the different phases are studied through minimization of internal parameters. The electronic density of states (DOS) is analyzed for each optimized structure. We found that the NiIn-hP6 phase is the most stable one and only the Ni3In-hP8 phase exhibits magnetic properties.