Simulation of Atomic Mechanisms of Nucleation and Development of Plastic Deformation under Conditions of Shear Loading

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Introduction Methods of surface treatment of materials are one of the effective ways to improve its performance characteristics. One of the methods for finishing the surfaces of parts is the method of surface plastic deformation (nanostructuring burnishing), at which a layer with a nanocrystalline structure is formed. The study of the structural changes that occur directly in such burnishing process is extremely difficult. In this regard, numerical simulation methods can be an important addition to experimental studies. The purpose of the work is a numerical study of the mechanical response of a metal sample in a mono and nanoscale polycrystalline state to shear loading. In this paper, atomic mechanisms of nucleation and development of plastic deformation in a crystalline material under conditions of loading identical to local stresses arising during the processing of a material by surface plastic deformation are investigated. The methods of investigation. The research is carried out within the framework of high-performance parallel computations using the molecular dynamics method. The monocrystalline and polycrystalline body-centered cubic iron were chosen as the subject of research. Results and Discussion. The results of the studies show that under conditions of local shear loading in an initially defect-free α-iron crystal, it is possible to form a system of mutually intersecting dislocations, which subsequently leads to misorientation of individual parts of the crystallite and the formation of a nanofragmented structure of the surface layer. On the other hand, simulation data show that a shear in a nanoscale polycrystal is realized by the means of two competing mechanisms: grain boundary slip on one side and the process of recrystallization of individual grains on the other. With the growth of grains to dimensions comparable with the size of the crystallite under study, the deformation in it begins to develop mainly due to the formation of structure defects, just as it occurs in a single crystal. Thus, the grain sizes and the orientation of its crystal lattice in relation to the direction of the external load determine the type of plastic deformation mechanisms of the surface material being realized. The obtained results can be used for a better understanding of the laws of processes and mechanisms realized in the surface layer of the material under surface plastic deformation conditions.

About the authors

A. Yu. Nikonov

Email: anickonoff@ispms.ru
Ph.D. (Physics and Mathematics); Institute of Strength Physics and Materials Science SB RAS, 2/4 Prospect Akademicheskiy, Tomsk, 634055, Russian Federation; anickonoff@ispms.ru

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