Elastic properties and electronic structure of the Ni 3 Sb (cF16) intermetallic
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Elastic properties and electronic structure of the Ni3Sb (cF16) intermetallic 1
Críspulo E. Deluque *, Susana B. Ramos2,3, Armando J. Fernández 4,5 1
Grupo de Nuevo Materiales, Facultad de Ingeniería Universidad de la Guajira, Kilómetro 5 Vía a Maicao, Riohacha, Colombia. 2 Departamento de Física - Facultad de Ingeniería - Universidad Nacional del Comahue. Buenos Aires 1400, (8300) Neuquén, Argentina. 3 Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas – CONICET-UNCo, Argentina 4 CONICET. 5 Instituto Balseiro, Centro Atómico Bariloche, Avda. Bustillo 9500, 8400 Bariloche, Argentina.
ABSTRACT The possibilities of Ni as contact material in electronic applications has motivated the interest on the intermetallic phases of the Ni-Sb system, in relation to their use in lead free microsoldering processes. In this work, a detailed theoretical study of the cohesive and thermodynamic properties of the compound Ni3Sb in the (cF16) Fm-3m structure is reported. To this aim, the Full Potential Linearized Augmented Plane Waves method, within the framework of the Density Functional Theory and both Generalized Gradient and Local Density approximations, has been applied. The structural parameters, cohesive and elastic properties of this compound and its constituent elements have been determined. In particular, the equilibrium structural properties are determined through the minimization of the energy, including the full relaxation of the internal degrees of freedom of the cell. It is shown that the calculated properties agree well with the available experimental data. Moreover, various contributions to the electronic density of sates are studied. On this basis, a discussion is presented of the bonding characteristics of this compound, in the framework of the current ideas about cohesion in p-d bonded intermetallics. INTRODUCTION The properties of the intermetallic phases (IPs) of the Ni-Sb system are currently a subject of considerable theoretical and experimental interest in connection with the design of lead-free micro-soldering alloys with Ni as the contact material [1]. The phase diagram of the Ni-Sb binary system has recently been reviewed recently by Okamoto [2]. Besides the liquid and two terminal solutions, the fcc structure (Ni) and the rhombohedral (hR2) structure (Sb), there are various IPs reported in this system. It is accepted that the following IPs are stable at low temperatures: Ni3Sb (orthorhombic oP8), Ni7Sb3 (unknown structure), NiSb (hexagonal hP4) and NiSb2 (orthorhom*
C. E. Deluque Toro1 () e-mail: [email protected]
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bic oP8). At high temperatures, a non-stoichiometric phase usually represented as Ni5Sb2 is stable [3-5].On the other hand, its structure of this phase has been a matter of controversy. Okamoto [2] classified i
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