Simulation of Mechanical Behavior and Deformation Mechanism of Al Nanowires Along Different Crystal Orientations

doi:10.19596/j.cnki.1001-246x.8433

Abstract

Abstract:

Mechanical behavior and deformation mechanism of Al nanowire along different crystal orientations are investigated with molecular dynamics simulation. They are compared with those of FCC metal nanowires with lower fault energy such as Ni, Cu, Au and Ag under same computational conditions. It is found that the elastic module of Al nanowire along different crystal orientations displays a relationship of E_[111] > E_[110] > E_[100], which is generally true in FCC nanowires. The yield stress of Al nanowire along different crystal orientations displays a relationship of σ_y[100] > σ_y[111] > σ_y[110], which is not generally true in FCC nanowires. Furthermore, deformation mechanism of Al nanowire along crystal orientations is clarified according to the evolution of microstructures. It is compared with that of nanowires of Ni, Cu, Au and Ag. It was found that it is difficult to predict deformation mechanism accurately with Schmid factor and stacking fault energy for Al nanowire with high fault energy in small scales.

Key words: Al nanowire, deformation mechanism, crystal orientations, molecular dynamics simulation

Zhaoyang HOU, Yuan NIU, Qixin XIAO, Zhen WANG, Qingtian DENG. Simulation of Mechanical Behavior and Deformation Mechanism of Al Nanowires Along Different Crystal Orientations[J]. Chinese Journal of Computational Physics, 2022, 39(3): 341-351.

Figures/Tables 12

Fig.1 A schematic of initial configuration of Al nanowires with different crystalline orientations (a) [100], (b) [110], (c) [111] ((i), (ii), (iii) are local enlargements of (a), (b), (c), respectively. The green and white spheres represent FCC atoms and other atoms, respectively.)

Table 1 Schmid factors and predicted deformation mechanisms of FCC metals with different orientations[10](Slip by full dislocation, slip by partial dislocation and twinning are indicated by f-slip, p-slip and twin, respectively.)

Crystal orientation	Leading partial	Trailing partial	Prediction from Schmid factor
[100]	0.24	0.47	f-slip
[110]	0.47	0.24	twin/p-slip
[111]	0.16	0.31	f-slip

Table 2 Stacking fault energy of FCC metals (γsf, γusf and γutf represent stable stacking fault energy, unstable stacking fault energy and twin stacking fault energy, respectively.)

Metal	γ_sf(mJ·m^-2)		γ_usf(mJ·m^-2)	γ_utf(mJ·m^-2)	γ_usf(γ_utf - γ_sf)	(γ_usf- γ_sf)(γ_utf-γ_sf)
Metal	Computation	Experiment	γ_usf(mJ·m^-2)	γ_utf(mJ·m^-2)	γ_usf(γ_utf - γ_sf)	(γ_usf- γ_sf)(γ_utf-γ_sf)
Al	144.68	120~144^[17]	150.67	170.03	5.94	0.24
Ni	124.62	125^[15]	363.26	426.85	1.20	0.79
Cu	45.39	45^[15]	182.33	201.26	1.17	0.88
Au	32.37	32^[15]	102.37	120.04	1.16	0.80
Ag	16.13	16^[17]	90.24	101.20	1.06	0.87

Fig.2 Deformation mechanisms of FCC metals with different crystal orientations predicted with generalized stacking fault energy and Schmid factor (Blue area (p-slip): τ1 < τ2 and τ1 < 1; Pink area(f-slip): τ1 > τ2 and τ2 < 1; White area (twin): τ1 > 1 and τ2 > 1.)

Fig.3 Stress-strain curves of Al nanowire with different crystal orientations during tensile processes

Fig.4 Mechanical properties of Al, Ni, Cu, Au and Ag nanowires under tension loading (a) elastic modulus (E), (b) yield stress (σy), (c) fracture strain (εf)

Fig.5 Deformation process of Al nanowire with [100] crystal orientation under tensile loading (a) Stress-strain curve; Points (1)~(4) are characteristic strain points; (b) Microstructure evolution of Al nanowire under tensile loading; (Green spheres are FCC atoms. Red spheres are HCP atoms. White spheres are other atoms.) (c) Distribution of shear strain in the system; (d) Dislocation distribution in the system (The blue lines represent full dislocations. The green lines represent Shockley partial dislocations.)

Fig.6 Microstructures of Ni, Cu, Au and Ag nanowires with [100] crystal orientation at lower yield points

Fig.7 Deformation process of Al nanowire with [110] crystal orientation under tensile loading (a) Stress-strain curve; Points (1)~(5) are characteristic strains points; (b) Microstructure evolution under tensile loading; (Green spheres are FCC atoms. Red spheres are HCP atoms. White spheres are other atoms.) (c) Longitudinal cross sections of nanowire at ε=0 and ε=0.475, together with enlarged view of local configurations

Fig.8 Microstructures of Ni, Cu, Au and Ag nanowires with [110] crystal orientation after necking

Fig.9 Deformation process of Al nanowire with [111] crystal orientation under tensile loading (a) Stress-strain curve; Points (1)~(4) are characteristic strains points; (b) Microstructure evolution under tensile loading; (Green spheres are FCC atoms. Red spheres are HCP atoms. White spheres are other atoms.) (c) Shear strain distribution of the system at a strain of ε=0.160

Fig.10 Microstructures of Ni, Cu, Au and Ag nanowires with [111] crystal orientation after necking

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