Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

K. Lejaeghere, S. Cottenier, S. Claessens, M. Waroquier, V. Van Speybroeck
Physical Review B
83, 184201


We demonstrate how a limited number of ab initio calculations in combination with a simple Debye model can predict a concentration- and temperature-dependent mixing enthalpy for a binary system. Fe-Mo is taken as a test case, and our predictions are compared with phase diagram information and a recently measured heat of solution for Mo in Fe. Crystallographic and magnetic information is calculated for the λ and μ intermetallic phases in the Fe-Mo phase diagram as well. The present methodology can be useful for making a quick survey of mixing enthalpies in a large set of binary systems, in particular in the dilute concentration ranges where tabulated data are often lacking and where calphad-style modeling is less reliable.

Open Access version available at UGent repository