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

Rio de Janeiro

Congreso; XL Calphad - Computer Coupling of Phase Diagrams and Thermochemistry; 2011

ABM

The physico-chemical properties of the Cu-In and Cu-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 posible 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 report on a research project aimed at developing a theoretical database with such characteristics using a density-functional-theory ab initio method implemented in the VASP code. We present the ab initio 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 IPs of the type MeaXb  (Me=Cu,Ni; X=In,Sn). The results are compared with the available experimental data and with the ab initio results reported by other authors. 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.