Efficient Computation of Vibrational Properties of Bulk and Surface BCC, FCC, HCP and 9R Lattice Structures

Models of the potential energy of metallic crystalline structures are commonly used to compute interesting and useful properties of those metals. Dispersion curves and densities of state can be calculated by finding the eigenvalues of the dynamical matrix. Although simple expressions for the dynamical matrix exist for certain crystalline structures, such as body-centered cubic (BCC) and face-centered cubic (FCC), calculating the dynamical matrix for an arbitrary crystal structure is computationally non-trivial. Here, we develop a user-friendly program to efficiently compute thermal properties of both bulk and surface BCC, FCC, hexagonal close packed (HCP), and 9R materials. Results derived from a previously developed EAM model are discussed