Title: Atomistic simulation of bicrystal behaviour with Σ5 grain boundary parallel to nanometric cutting direction

Authors: Seyed Vahid Hosseini; Mehdi Heidari; Hadi Parvaz; Mehrdad Vahdati

Addresses: Faculty of Mechanical and Mechatronics Engineering, Shahrood University of Technology, P.O. Box 3619995161, Shahrood, Iran ' Faculty of Mechanical and Mechatronics Engineering, Shahrood University of Technology, P.O. Box 3619995161, Shahrood, Iran ' Faculty of Mechanical and Mechatronics Engineering, Shahrood University of Technology, P.O. Box 3619995161, Shahrood, Iran ' Faculty of Mechanical Engineering, K.N. Toosi University of Technology, Tehran, Iran

Abstract: Molecular dynamics simulations were performed to study the behaviour of bicrystals in the nanometric cutting process with symmetric Σ5(210) grain boundary. Several copper bicrystals with various grains sizes were simulated using embedded atoms potential. Results showed that when a grain boundary was located at a high hydrostatic pressure area, at upstream of the cutting tool, it was diffused to lower grain by hydrostatic pressure. On the other hand, the grain boundary located at downstream of the tool was migrated to the machined surface with the evaluation of crystallographic orientation in adjacent atoms structure. Although in bicrystals with parallel grain boundary, defects initiate from tool edge similar to single crystals, defects propagation was significantly increased in bicrystal substrate caused the increment of plastic deformation and potential energy. Finally, these defects merged to grain boundary without transmission or reflection into the adjacent grain, increasing stress concentration and residual stress.

Keywords: nanometric cutting; bicrystalline material; grain boundary; molecular dynamics simulation; high hydrostatic pressure.

DOI: 10.1504/IJMPT.2022.124737

International Journal of Materials and Product Technology, 2022 Vol.65 No.2, pp.135 - 151

Received: 21 Mar 2021
Accepted: 19 Oct 2021

Published online: 08 Aug 2022 *

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