Detailed project information

Iron carbides are essential ingredients of common steels. In recent years ?ab initio? studies of steel have become computationally possible. Our group seeks to understand why one particular iron carbide is predominantly present, namely Fe3C so-called cementite. Such a study, at non-zero temperature, requires computation not only of the ground state properties (which is commonplace nowadays) but also of all the relevant excitations in these metallic magnetic systems. Here we seek to do phonon calculations on various Fe carbides in order to determine the vibrational specific heat, and essential ingredient to obtain the vibrational free energy.