Physical and chemical processes when applying Ti-Al-N nano-coatings to steel. Evaluation of strength of coatings by quantum chemistry methods

The article deals with processes occurring on iron surface during the formation of the first atomic layers of the nano-coating. It presents the calculations of the binding energy and the adhesion energy within the framework of a model that simulates TiAlN nano-coating on the iron surface. The authors study the dependence of the results on the distribution of chemical elements in the coating. They show that the configuration of elements corresponding to the minimum energy of the system and, therefore, occurring spontaneously during the coating process, may not the most durable. The article discusses also the possibility to use quantum chemistry methods for finding optimal variants of the chemical composition of the coating as well as for evaluating the strength of arbitrary microvolumes in the composition of the coating.