Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress

doi:10.1088/1674-1056/24/8/088106

Abstract Molecular dynamics (MD) simulations are performed to investigate the effects of stress on generalized stacking fault (GSF) energy of three fcc metals (Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy (γ_usf), stable stacking fault energy (γ_sf), and unstable twin fault energy (γ_utf) of the three elements can change with the preloaded tensile or compressive stress in different directions. The ratio of γ_sf/γ_usf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γ_utf/γ_usf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material.

Keywords: molecular dynamics embeded atom method generalized stacking fault

Received: 24 October 2014
Revised: 06 March 2015
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 Australia Research Council Discovery Projects (Grant No. DP130103973). L. Zhang, X. Zhao and L. Q. Pei were financially supported by the China Scholarship Council (CSC).

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

Cite this article:

Zhang Liang (张亮), Lü Cheng (吕程), Tieu Kiet, Zhao Xing (赵星), Pei Lin-Qing (裴林清), Michal Guillaume Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress 2015 Chin. Phys. B 24 088106

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Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress

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