Computational modelling of structural, electronic and thermodynamic properties of Cu-In intermetallic phases: ab-initio and phase diagram calculations

S. RAMOS DE DEBIAGGI; G. F. CABEZA; C. DELUQUE TORO; M. RUDA; A. M. MONTI; S. SOMMADOSSI; A. FERNÁNDEZ GUILLERMET

Rio de Janeiro

Conferencia; 11 th International Conference on AdvancedMaterials; 2009

We study structural, electronic and thermodynamic properties of the recently proposed Cu10In7 phase as well as the ideal hexagonal NiAs/InNi2 type structures of the Cu-In system. The latter represents a first step towards the understanding of the more complex equilibrium superstructures proposed for the Cu-In ç-phase field. We perform ab-initio calculations employing densityfuncional theory, projector augmented wave potentials and the generalized gradient approximation for the exchange-correl tion energy. Using the CALPHAD method we postulate the new phase as a stoichiometric one and we analize the range of enthalpy an entropy of formation to assess its stabilty within the equilibrium phase diagram.10In7 phase as well as the ideal hexagonal NiAs/InNi2 type structures of the Cu-In system. The latter represents a first step towards the understanding of the more complex equilibrium superstructures proposed for the Cu-In ç-phase field. We perform ab-initio calculations employing densityfuncional theory, projector augmented wave potentials and the generalized gradient approximation for the exchange-correl tion energy. Using the CALPHAD method we postulate the new phase as a stoichiometric one and we analize the range of enthalpy an entropy of formation to assess its stabilty within the equilibrium phase diagram.