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. 2020 Nov 3;10(66):40084-40091.
doi: 10.1039/d0ra07831j. eCollection 2020 Nov 2.

A molecular dynamics study on the mechanical properties of Fe-Ni alloy nanowires and their temperature dependence

Jianxin Chen  1   2 , Pengtao Li  1   2 , E Emily Lin  2
Affiliations

A molecular dynamics study on the mechanical properties of Fe-Ni alloy nanowires and their temperature dependence

Jianxin Chen et al. RSC Adv. .

Abstract

Fe-Ni alloy nanowires are widely used in high-density magnetic memories and catalysts due to their unique magnetic and electrochemical properties. Understanding the deformation mechanism and mechanical property of Fe-Ni alloy nanowires is of great importance for the development of devices. However, the detailed deformation mechanism of the alloy nanowires at different temperatures is unclear. Herein, the deformation mechanism of Fe-Ni alloy nanowires and their mechanical properties were investigated via the molecular dynamics simulation method. It was found that the local atomic pressure fluctuation of the Fe-Ni alloy nanowire surface became more prominent with an increase in the Ni content. At low temperature conditions (<50 K), the plastic deformation mechanism of the Fe-Ni alloy nanowires switched from the twinning mechanism to the dislocation slip mechanism with the increase in the Ni content from 0.5 at% to 8.0 at%. In the temperature range of 50-800 K, the dislocation slip mechanism dominated the deformation. Simulation results indicated that there was a significant linear relationship between the Ni content, temperature, and ultimate stress in the temperature range of 50-800 K. Our research revealed the association between the deformation mechanism and temperature in Fe-Ni alloy nanowires, which may facilitate new alloy nanowire designs.

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Conflict of interest statement

There are no conflicts to declare.

Figures

Fig. 1
Fig. 1. The simulation Fe–Ni alloy nanowire configuration (a) 0.5 at% Ni, (b) 3.0 at% Ni, (c) 5.0 at% Ni, (d) 8.0 at% Ni and (e) cross section of nanowire after energy minimization and relaxation. Fe: blue atoms, Ni: red atoms.
Fig. 2
Fig. 2. Local atomic pressure maps of Fe–Ni alloy nanowires with different Ni content (annealing at 300 K), (a) 0.5 at%, (b) 4.0 at% and (c) 8.0 at%. Atoms are colored according to the local atomic pressure. Pressures are given in GPa. The corresponding composition maps are shown in the below insert schematic. Fe: blue atoms, Ni: red atoms.
Fig. 3
Fig. 3. Stress–strain curves for Fe–Ni alloy nanowires at 1 K (a), and 300 K (b). Ultimate stress (c) and elongation (d) of Fe–Ni alloy nanowires with different Ni contents.
Fig. 4
Fig. 4. The atomic configuration of Fe–Ni alloy nanowires under different strain at 1 K. (a) 0.5 at% Ni, (b) 5.0 at% Ni, (c) 8.0 at% Ni.
Fig. 5
Fig. 5. Dislocation length (a and c) and number (b and d) in Fe–Ni alloy nanowires under tension deformation at 1 K.
Fig. 6
Fig. 6. Images of the relationship of the ultimate stress, temperature and Ni content (a) and the fitted plane (b).
Fig. 7
Fig. 7. The radial distribution function (RDF) of Fe–Ni linking in NWs at different temperatures.
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