Elastic properties and electronic structure of the Ni3Sb intermetallic

C.DELUQUE TORO; S.RAMOS; A. FERNÁNDEZ GUILLERMET

Cancun

Congreso; XXIV International Materials Research Congress; 2015

Sociedad Mexicana de Materiales

The possibilities of Ni as contact material in electronic applicationshas motivated the interest on the intermetallic phases of the Ni-Sb system inrelation to the In-Sb alloys and their use in lead free micro-solderingprocesses. In this work, a detailed theoretical study of cohesive andthermodynamic properties of the compound Ni3Sb in the Fm-3m phase, is reported.The Full Potential Linearized Augmented Plane Waves (FP-LAPW) method, withinthe framework of the Density Functional Theory (DFT) and both GeneralizedGradient (GGA) and Local Density (LDA) approximations, has been applied to thisend. The structural parameters, cohesive and elastic properties of thiscompound and its constituent elements have been studied. Specifically, theequilibrium structural properties are determined through the minimization of theenergy including the full relaxation of the internal degrees of freedom of thecell. The equilibrium volume, bulk modulus and its pressure derivative. It isshown that the calculated properties agree well with the available experimentaldata. Moreover, the contributions to the electronic density of sates arestudied. On this basis, a discussion is presented of the cohesioncharacteristics of this compound in the framework of the current ideas aboutcohesion in p-d bonded intermetallics.