Ab initio study of thermodynamic, structural and electronic properties of stable and metastable compounds in the Me-X systems (Me=Cu, Ni; X=In, Sn)

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

Río de Janeiro

Conferencia; XL CALPHAD. Rio de Janeiro, Brasil, 2011; 2011

Asociación Brasilera de Materiales (ABM)

The physico-chemical properties of  Me-X (Me = Cu, Ni; X = In, Sn) based intermetallic phases (IPs) and related compounds have received considerable attention in connection with the search for new lead-free soldering materials. A particular motivation for the current research efforts is the lack of experimental information on the properties which are involved in the usual thermodynamic (CALPHAD-type) assessments, or in studies of the thermophysics of the various types of IPs. A possible way of facing these challenges would be to build a rather general database with consistent information on various kinds of physico-chemical properties. The purpose of the present contribution is to present a progress report on the development of a theoretical database of  such characteristics using a density-functional-theory ab initio method implemented in the VASP code [1]. We present the calculated molar volume, bulk modulus and its pressure derivative, the energy of formation from the constituent elements and the electronic density of states of a variety of stable and metaestable Me-X IPs with Me=Cu,Ni and X=In,Sn. The results are compared with the available experimental data and previous ab initio results [2-5]. We also establish trends as a function of composition, which should be useful both in alloy design work and in the understanding of the phase-stability systematics.References: [1] G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15.[2] G. Ghosh, M. Asta, J. Mater. Res. 20 (2005) 3102.[3] G. Ghosh, Metall. Mater. Trans. 40A, (2009) 4.[4] 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.[5] C.E. Deluque Toro, S. Ramos de Debiaggi, A.M. Monti, Phys. B: Condens. Matter, 407 (2012) 3236-3239