Effect of stress state on deformation and fracture of nanocrystalline copper：Molecular dynamics simulation

doi:10.1088/1674-1056/23/9/098102

Abstract Deformation in a microcomponent is often constrained by surrounding joined material making the component under mixed loading and multiple stress states. In this study, molecular dynamics (MD) simulation are conducted to probe the effect of stress states on the deformation and fracture of nanocrystalline Cu. Tensile strain is applied on a Cu single crystal, bicrystal and polycrystal respectively, under two different tension boundary conditions. Simulations are first conducted on the bicrystal and polycrystal models without lattice imperfection. The results reveal that, compared with the performance of simulation models under free boundary condition, the transverse stress caused by the constrained boundary condition leads to a much higher tensile stress and can severely limit the plastic deformation, which in return promotes cleavage fracture in the model. Simulations are then performed on Cu single crystal and polycrystal with an initial crack. Under constrained boundary condition, the crack tip propagates rapidly in the single crystal in a cleavage manner while the crack becomes blunting and extends along the grain boundaries in the polycrystal. Under free boundary condition, massive dislocation activities dominate the deformation mechanisms and the crack plays a little role in both single crystals and polycrystals.

Keywords: molecular dynamics nanocrystalline stress state deformation mechanism

Received: 14 January 2014
Revised: 12 March 2014
Accepted manuscript online:

PACS:	81.07.Nb	(Molecular nanostructures)
	81.07.Bc	(Nanocrystalline materials)
	81.40.Vw	(Pressure treatment)
	81.40.Jj	(Elasticity and anelasticity, stress-strain relations)

Fund: Project supported by the Research Council Discovery Projects of Australia (Grant No. DP0773329).

Corresponding Authors: Lü Cheng
E-mail: chenglu@uow.edu.au

Cite this article:

Zhang Liang (张亮), Lü Cheng (吕程), Kiet Tieu, Pei Lin-Qing (裴林清), Zhao Xing (赵星) Effect of stress state on deformation and fracture of nanocrystalline copper：Molecular dynamics simulation 2014 Chin. Phys. B 23 098102

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Effect of stress state on deformation and fracture of nanocrystalline copper：Molecular dynamics simulation

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