Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics

S. RAMOS DE DEBIAGGI; C. DELUQUE TORO; G. F. CABEZA; A. FERNÁNDEZ GUILLERMET

JOURNAL OF ALLOYS AND COMPOUNDS

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2013 vol. 576 p. 302 - 316

0925-8388

A comprehensive study of the structural, cohesive and electronic properties of several stable, metastableand non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initiodensity-funcional-theory (DFT) methods. Using the projector augmented wave method we have performedsystematic spin polarized calculations with the exchange and correlation functions of Perdew andWang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in thelocal-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elementsand the cohesive properties of the various phases have been established by minimizing the internalstructural parameters. We present trends at 0 K in the composition dependence of the molarvolumen, bulk modulus and its pressure derivative, electronic density of states, magnetic momentsand the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as variousnon-stable (hypothetical) compounds which are relevant in connection with the thermodynamicanalysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques.The results are compared with the available experimental data and with previously reported theoreticalresults. The present study of the thermodynamic and cohesive properties of Ni–In/Snintermetallic phases should contribute to the understanding of the phase-stability systematics in theNi–In–Sn system and the design of new soldering alloys.