INVESTIGADORES
RAMOS susana Beatriz
congresos y reuniones científicas
Título:
Thermodynamic properties of M-In-Sn (M = Cu, Ni) intermetallics: Ab initio database and systematics
Autor/es:
S. RAMOS DE DEBIAGGI; C. DELUQUE TORO; G. F. CABEZA; A. FERNÁNDEZ GUILLERMET
Lugar:
Río de Janeiro
Reunión:
Conferencia; XL CALPHAD-Rio de Janeiro, Brasil, 2011; 2011
Institución organizadora:
Asociación Brasilera de Materiales (ABM)
Resumen:
The phase stability properties of the Cu-In-Sn and Ni-In-Sn intermetallic phases (IPs) are currently a subject of attention in connection with the development of lead-free soldering alloys. In particular, considerable efforts have been devoted to the development of predictive approaches to the thermodynamics of binary and higher order IPs of actual and potential technological relevance for the lead-free difussion soldering methods [1,2]. The theme of the present work is the use of ab initio methods for developing a database with theoretical information of various IPs of interest in connection with the thermodynamic analysis of the Cu-In-Sn, Ni-In-Sn and their binary subsystems. Specifically, systematic ab initio density-functional-theory calculations have been performed to establish trends in the 0 K energies of formation (EOF) of several IPs which are stable in the Cu-In, Cu-Sn, Ni-In and Ni-Sn binaries. We used the VASP code [3] with the projector augmented wave potentials and the generalized gradient approximation for the exchange and correlation functions. In this way, various stable, metastable or hypothetical compounds involved in the Compound-Energy Model (CEM) [4] treatment of these binary and higher-order systems are studied. The present contribution includes a discussion of the trends in the  EOF vs. composition [5,6]. In addition, new  correlations for the EOF are presented which open up the possibility of using these results in CALPHAD optimizations using the CEM.References[1] G. Ghosh, M. Asta, J. Mater. Res. 20 (2005) 3102.[2] G. Ghosh, Metall. Mater. Trans. 40A (2009) 4.[3] G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15.[4] M. Hillert, J. Alloys Compd. 320 (2001) 161.[5] S. Ramos de Debiaggi, G.F. Cabeza, C. Deluque Toro, A.M. Monti,S. Sommadossi, A. Fernández Guillermet, J. Alloys Compd., 509 (2011)3238-3245.[6] C.E. Deluque Toro, S. Ramos de Debiaggi, A.M. Monti, Phys.B: Condens. Matter, 407 (2012) 3236?3239.