Zamulko S.O.

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.

Direct and Inverse Problems of Computer-Based Materials Design

The paper analyzes tasks associated with new materials design recently applied in material science in light of the principle stating that new knowledge design should be based on the previously accumulated knowledge, as well as wide application of computer technologies and operating with material science databases. We show that the general problem of computer design of materials should be divided into 3 problems. The aim of the direct problem is to construct the interpolation polynomial based on available materials science discrete databases available.