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

► A DFT study of Cu-In and Cu-Sn compounds in Cu-In-Sn soldering alloys is reported. ► Structural, cohesive, electronic and thermodynamic trends are established. ► Phase-stabilities at low T are well reproduced by the 0 K thermodynamic values. ► Available structural and equation-of-state data are satisfactorily accounted for. ► Experimental and CALPHAD-based relative-stability properties are well reproduced.