Simulation of metals and alloys using quasi-harmonic lattice dynamics Original Research Article

This work describes the implementation of a new program, EAMLD, that allows the calculation of static and vibrational contributions to the free energy of metals and alloys using lattice dynamics (LD) within the quasi-harmonic (QH) approximation. Many-body interactions are taken into account by using potentials of the Embedded Atom Method (EAM) form. The free energy is calculated as a function of both the macroscopic and internal degrees of freedom, allowing the study of complex crystals and crystal surfaces and imperfections. Examples include the temperature dependence of the elastic coefficients of Au, the surface energies of Cu and the thermal expansion of Cu3Au.