Tight-binding molecular dynamics study of palladium

Abstract

We present a study of palladium by the NRL tight-binding (TB) method. We constructed a set of TB parameters by fitting to first-principles data for the electronic energies of face-centered cubic (fcc) and body-centered cubic (bcc) Pd as a function of volume. This TB Hamiltonian was then used to calculate phonon frequencies and elastic constants. Our calculations show good agreement with experiments and demonstrate the efficiency of the NRL-TB scheme. In addition, we performed tight-binding molecular dynamics simulations to calculate the density of states, coefficient of thermal expansion, mean-squared displacement, and energy of vacancies formation at finite temperature.