The computational modeling of alloys: From Ab initio calculations and thermodynamics to heterogeneous precipitation

Abstract

This paper gives an introductory view of some methods of computational thermo- dynamics to study equilibrium finite temperature properties of model systems. We present a methodology to obtain free energies from empirical potentials and applied it to the study of the phase diagram of FeCr. As an application, we use Metropolis Monte Carlo to analyze homogeneous and heterogeneous precipitation of the Cr rich solid solution α'. © 2008 Springer Science + Business Media B.V.