Thermodynamics of an empirical potential description of Fe–Cu alloys

We apply molecular dynamics simulations based on a classic many-body potential to calculate the thermodynamic properties of Fe–Cu alloys. In a recent publication [E.M. Lopasso, M. Caro, A. Caro, P.E.A. Turchi, Phys. Rev. B 68 (2003) 214205], we report on computational thermodynamics tools applied to the prediction of the phase diagram of such a system. In this work, we calculate all its thermodynamic functions and cast the results in a so-called CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry, www.calphad.org) format to critically compare them with measured and calculated values as described in the CALPHAD database. From this comparison, conclusions are drawn on the power and limitations of empirical potentials to describe the thermodynamics of complex systems.