Computer modeling of mechanical-chemical effect in alloy Ni3Al

The publicity of the system alloy studies Ni-Al is connected with broad use these alloy as constructional material in machine building. The purpose of this work is modeling of the process structural transformation in system Ni-Al under mechanical loading, as a result appearance occurs the stratification of the alloy with separation of the particles, enriched by nickel. Structural-energetically transformation of the three-dimensional crystal Ni3Al was researched by molecular dynamic method it is discovered reorganization atomic-ordered phase Ni3Al clusters with formation cluster, enriched by nickel under spraining load. The method of molecular dynamic, in spite of its clarity, it is enough far from real experiment because of small quantity atoms considered. Also given method does not describe the structuring of the particles by size was 2 - 3 microns so the necessary is appeared to create the prototype of this process by other method - method of difference schemes. The process of the cluster enriched by nickel formation on border of the breakup sprained sample of the alloy Ni3Al is described for one-dimensional event by differential equation of the carrying - a diffusion process. The velocity of the displacement atom in middle of the particle of the nickel changes the direction that is to say atoms move to medium with two sides. For description of this situation was used difference scheme, consisting of three parts: was also calculation made for description for the not alike velocity of the displacement atom Ni on the whole length sample. She increases by degrees from edge to the centre of the particle. The process in the centre of the particle in this instance calculated for three points. The calculations were made in spreadsheets Excel. In conclusion: we can say this method enabled to do the modeling of the process structured transformation in system Ni-Al under mechanical loading. The result of the calculation qualitative agrees with experiment. (author)