An approach to determine enthalpies of formation for ternary compounds

Abstract

An integrated approach of experiment and theoretical computation to acquire enthalpies of formation for ternary compounds is described. The enthalpies of formation (DHf ) for Al71Fe19Si10 and Al31Mn6Ni2 are measured via a calorimeter. Miedema model, CALPHAD and first-principles method are employed to calculate DHf for the above compounds and several Al-based ternary compounds. It is found that first-principles generated data yield good agreements with experimental values and thus can be used as key 'experimental data', which are needed for CALPHAD approach.