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Updated: Apr 26, 2026

Determining the Mechanical Strength of Ultra-Fine-Grained Metals
Published on: November 22, 2021
Atomistic simulation of tensile deformation behavior of ∑5 tilt grain boundaries in copper bicrystal
Liang Zhang1, Cheng Lu1, Kiet Tieu1
1School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, Australia.
Abstract:
Experiments on polycrystalline metallic samples have indicated that Grain boundary (GB) structure can affect many material properties related to fracture and plasticity. In this study, atomistic simulations are employed to investigate the structures and mechanical behavior of both symmetric and asymmetric ∑5[0 0 1] tilt GBs of copper bicrystal. First, the equilibrium GB structures are generated by molecular statics simulation at 0K. The results show that the ∑5 asymmetric GBs with different inclination angles (φ) are composed of only two structural units corresponding to the two ∑5 symmetric GBs. Molecular dynamics simulations are then conducted to investigate the mechanical response and the underlying deformation mechanisms of bicrystal models with different ∑5 GBs under tension. Tensile deformation is applied under both 'free' and 'constrained' boundary conditions. Simulation results revealed different mechanical properties of the symmetric and asymmetric GBs and indicated that stress state can play an important role in the deformation mechanisms of nanocrystalline materials.
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