Computer Simulation of the Structure-Energetical Transformations at the Combustion Synthesis in the Systems Ni-AI and Ti-AI

"The process of the combustion synthesis was modeled by computer simulation using the molecular dynamics method. The set of the critical parameters regulating the velocity of the reaction was found from these computer experiments. It was established that the character of structure-energetical transformations at the combustion synthesis in the systems Ni-Al and TiAl depended on the type of boundaries used for the phases delimitation in the bimetal thin films.IntroductionProducing new materials and products, based on the combustion synthesis (CS), is the objective of scientific investigations as one of the most perspective one for industrial applications. But there are several problems connected with theory and experiment. It allows us to forecast the properties of materials. First of all, the main problems are stipulated by structure-energetical transformations taking place at high velocities of the reaction and at high temperatures. It prevents the analyzing of the transformation mechanisms in materials, taking place at microscopic, atomic levels in details.It is evident, that computer simulation allows to decide some problems and to approach to more exact theoretical presentation of structure-energetical reactions taking place at CS. It is known, that the most typical systems, where CS is observed, are bimetals Ni-Al and Ti-Al. The investigation of interphase boundary stability in the systems of Ni-Al and Ni-Fe was made by the method of molecular dynamics in [1]. The bimetal thin film was presented by the packing of atoms in the plane (111) of FCC lattice. It was found that the discrepancy in the sizes of atoms A and B of bimetal was compensated by the formation of 60° top dislocations, set against interphase boundary in the absence of point defects and free volume. The density of top dislocations was proportional to the factor of size discrepancy of atomic components of the bimetal. Diffusional reconstruction of the interphase boundary and areas, situated near it, was observed only at definite concentration of point defects - vacancies, inculcated in the structure of the bimetal at the definite temperature. The atoms of the bimetal component of less size penetrated in the area of the second component with higher velocity. The clusters of intermetallic germs began to form. It led to the growth of the system temperature and acceleration of the process of the diffusional reconstruction of thin film. The following transformations were found: top dislocations splitted into single ones, which climbed from interphase boundary into the zone of more plastic component; the formation of sub grain structures took place."