Ab initio comparative study of the Cu-In and Cu-Sn intermetallic phases in Cu-In-Sn alloys

• Autores: Ramos De Debiaggi, S.; Deluque Toro, Crispulo Enrique; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge
• Año de publicación: 2012
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Ab Initio Calculations; Cu-In And Cu-Sn Intermetallics; Lead-Free Soldering Alloys; Thermodynamic Modeling; Thermodynamic Properties; Transition Metal Alloys And Compounds
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

The present paper reports a comparative account of the structural, cohesive and thermodynamic stability properties of the binary intermetallic phases (IPs) occurring in the Cu-In and the Cu-Sn phase diagrams, both at low and at high temperatures, based upon systematic density-functional-theory (DFT) calculations. Using the projector augmented wave method and the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as the local-density-approximation (LDA) with the Ceperley and Alder exchange and correlation potentials, we determine the lattice-parameters, molar volume, bulk modulus and its pressure derivative, the electronic density of states (DOS) and the energy of formation (EOF) from the elements of the δ-Cu 7In 3 (aP40), γ-Cu 9In 4 (cP52) and CuIn 2 (tI12) compounds of the Cu-In system. Moreover, DFT-GGA calculations were performed for the compounds: γ-Cu 4Sn (cF16), ξ-Cu 10Sn 3 (hP26), -Cu 3Sn both in the (oP8) structure and the (oP80) superstructure, η′-Cu 6Sn 5 (mC44) and η-Cu 5Sn 4 both in the η 1 (mP36) and η 2 (mC54) structural forms. In addition, the hypothetical structures obtained by replacing In (or Sn) by Sn (or In) are studied, because of their relevance in the CALPHAD modeling of the Cu-In-Sn phase diagram. The work includes a discussion of the composition dependence of the structural and equation-of-state parameters, the electronic DOS, the EOF of the compounds and the differences between the results of the GGA or LDA calculations and the measured values. Besides, various quantities expressing the relative stability of the IPs are introduced and compared with experimental data and with indirect information obtained in a CALPHAD-type two-sublattice modeling of the Cu-In-Sn phase diagram. © 2012 Elsevier B.V. All rights reserved.fv.
Fil: Ramos De Debiaggi, S.. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Comahue. Facultad de Ingeniería; Argentina
Fil: Deluque Toro, Crispulo Enrique. Universidad Nacional del Comahue. Facultad de Ingeniería; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Fernandez Guillermet, Armando Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina