Molecular Dynamics Simulation of Deformation Behavior of NiAl Nanowire Under Bending

doi:10.19596/j.cnki.1001-246x.8594

Abstract

Abstract:

To date most studies of metallic nanowire are mainly focused on the atomistic mechanisms in tensile or compressive deformation, while little attention has been paid to the bending deformation behavior of nanowire. A full understanding of the bending properties of nanowire, however, can help improve the reliability and service life of nanodevices, particularly for the flexible and stretchable systems. In this work, we investigate the bending behavior of a NiAl nanowire on different loading conditions using molecular dynamics simulations. The NiAl nanowire under bending loads was shown to undergo elastic and plastic deformation. The bending modulus during elastic deformation was determined to be around 48.9 GPa, showing good agreement with the reported calculations. The plastic deformation, independent of temperature, strain rate and size, was produced by stress-induced martensitic transformation from B2 to L1₀ phases, leading to good bending ductility even under low temperature and high strain rate. Moreover, the NiAl nanowire exhibits superelasticity under bending with total recovery of deformation, which is driven by the reverse transformation from the L1₀ to B2 phases.

Key words: NiAl nanowire, bending, superelasticity, molecular dynamics simulation

Zhaozhao WEI, Kai LIU, Huijun LI. Molecular Dynamics Simulation of Deformation Behavior of NiAl Nanowire Under Bending[J]. Chinese Journal of Computational Physics, 2023, 40(4): 425-435.

Figures/Tables 10

Fig.1 Initial atomic configuration of the NiAl nanowire and its square cross-section

Fig.2 F-d curve of NiAl nanowire under bending at 300 K and the evolution of fractional phase content during the deformation

Fig.3 The corresponding atomic image of NiAl nanowire at (a) 0 ps, (b) 330 ps, (c) 560 ps and (d) 880 ps under bending at 300 K

Fig.4 Crystallography of transformation from (a) B2 structure to (b) L10 structure in NiAl alloy

Fig.5 (a) F-d curves and (b) critical force for martensitic transformation of NiAl nanowire under bending at different temperatures

Fig.6 The corresponding atomic image of NiAl nanowire under bending at different temperatures of (a) 1 K, (b) 100 K, (c) 300 K, (d) 600 K and (e) 900 K, where colors denote the different local crystal structures: blue-BCC, green-FCC, red-HCP and white-unknown

Fig.7 F-d curves of NiAl nanowire under bending at different strain rates

Fig.8 F-d curves of NiAl nanowires with different sizes under bending at 300 K

Fig.9 The corresponding atomic image at (a) 0 ps, (b) 626 ps, (c) 1 200 ps, (d) 1 500 ps of NiAl nanowire with square cross-section of larger size under bending at 300 K, where colors denote the different local crystal structures: blue-BCC, green-FCC, red-HCP and white-unknown

Fig.10 (a) F-d curve and the corresponding atomic images at (b) 0 ps, (c) 400 ps, (d) 800 ps, (e) 1 200 ps and (f) 1 600 ps upon loading and unloading of bending at 300 K for NiAl nanowire, where colors denote the different local crystal structures: blue-BCC, green-FCC, red- HCP and white- unknown.

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