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

C. DELUQUE TORO; S. RAMOS DE DEBIAGGI; A. M. MONTI

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 407 p. 3236 - 3239

0921-4526

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 theIn-Sn alloys as lead-free micro-soldering alloys, and considering Ni as thecontact material. In spite of this, scarce literature regarding basicthermodynamic properties of the Ni-In intermetallic phases has been found.Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within theframework of the Density Functional Theory (DFT) with exchange and correlationeffects 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 differentphases are studied through minimization of internal parameters. The electronicdensity of states (DOS) is analyzed for each optimized structure. We found thatthe NiIn-hP6 phase is the most stable one and only the Ni3In-hP8 phase exhibits magnetic properties.