density functional theory

Definition Peculiarities of Energy of Vacancy Formation In 4d-Transition Metals from First Principles

In this paper a study of the temperature dependence of the vacancy formation energy in bulk fcc 4d-transition metals Ag and Pd using DFT was presented. Peculiarity of this work is the use of experimental values of the lattice parameters for the respective temperatures. This paper discusses the various contributions to the vacancy formation energy and shows that they can play an important role. It was shown that thermal excitation has a significant impact on the vacancy formation energy at high temperatures. The possibility of the existence of the compensation effect, i.e.