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Atomistic simulation of tensile deformation behavior of Σ5 tilt grain boundaries in copper bicrystal

Journal Article


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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.

Publication Date


  • 2014

Citation


  • Zhang, L., Lu, C. & Tieu, K. (2014). Atomistic simulation of tensile deformation behavior of Σ5 tilt grain boundaries in copper bicrystal. Scientific Reports, 4 1-9.

Scopus Eid


  • 2-s2.0-84905460013

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3981&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2972

Has Global Citation Frequency


Number Of Pages


  • 8

Start Page


  • 1

End Page


  • 9

Volume


  • 4

Place Of Publication


  • United Kingdom

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.

Publication Date


  • 2014

Citation


  • Zhang, L., Lu, C. & Tieu, K. (2014). Atomistic simulation of tensile deformation behavior of Σ5 tilt grain boundaries in copper bicrystal. Scientific Reports, 4 1-9.

Scopus Eid


  • 2-s2.0-84905460013

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3981&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2972

Has Global Citation Frequency


Number Of Pages


  • 8

Start Page


  • 1

End Page


  • 9

Volume


  • 4

Place Of Publication


  • United Kingdom