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In nanosystems, the metallic nanowires are subjected to significant and cyclic bending deformation upon being integrated into stretchable and flexible nanoelectronic devices. The reliability and service life of these nanodevices depend fundamentally on the bending mechanical properties of the metallic nanowires that serve as the critical components. An in-depth understanding of the deformation behavior of the metallic nanowires under bending is not only essential but also imperative for designing and manufacturing high-performance nanodevices. To explore the mechanism of the bending plasticity of the metallic nanowire, the bending deformations of B2-FeAl alloy nanowires with various crystallographic orientations, sizes and cross-sectional shapes are investigated by using molecular dynamics simulation. The results show that the bending behavior of the B2-FeAl alloy nanowires is dependent on neither their size nor cross-sectional shape of the nanowire, but it is highly sensitive to its axial orientation. Specifically, both $\left\langle {111} \right\rangle $- and $\left\langle {110} \right\rangle $-oriented nanowires are generated through dislocation nucleation during bending, with the $\left\langle {111} \right\rangle $-oriented nanowires failling shortly after yielding due to brittle fracture, while the $\left\langle {110} \right\rangle $-oriented nanowires exhibit good ductility due to uniform plastic flow caused by continuous nucleation and stable motion of dislocations. Unlike the aforementioned two nanowires, the bending plasticity of the $\left\langle {001} \right\rangle $-oriented nanowire is mediated by the stress-induced transition from B2 phase to L10 phase, which leads to excellent ductility and higher fracture strain. The orientation dependence of bending deformation can be understood by considering the Schmid factor. Moreover, the plastically bent nanowires with $\left\langle {110} \right\rangle $ and $\left\langle {001} \right\rangle $ orientation are able to recover to their original shape upon unloading, particularly, the plastic deformation in the $\left\langle {001} \right\rangle $-oriented nanowire is recoverable completely via reverse transformation from L10 to B2 structures, exhibiting superelasticity. This work elucidates the deformation mechanism of the B2-FeAl alloy nanowires subjected to bending loads, which provides a crucial insight for designing and optimizing flexible and stretchable nanodevices based on metallic nanowires.
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Keywords:
- B2-FeAl alloy nanowire /
- bending deformation /
- dislocation density /
- molecular dynamics simulation
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图 1 FeAl合金纳米线弯曲形变模拟过程示意图
Figure 1. Schematic illustration of the simulation setup for the bending of the FeAl alloy nanowire.
图 2 不同取向FeAl合金纳米线弯曲形变时的F-d响应曲线
Figure 2. F-d curves of FeAl alloy nanowires with different orientations under bending.
图 3 $\left\langle {111} \right\rangle $取向FeAl合金纳米线弯曲变形在d = 0.000 nm (a), 3.585 nm (b), 3.660 nm (c)和3.725 nm (d)时的原子构型, 图中颜色表征晶体结构, 其中蓝色表示BCC结构, 绿色表示FCC结构以及白色表示未知结构
Figure 3. Atomic configurations of the $\left\langle {111} \right\rangle $-oriented FeAl alloy nanowire upon bending deformation at d = 0.000 nm (a), 3.585 nm (b), 3.660 nm (c) and 3.725 nm (d), where colors denote the different local crystal structures: blue-BCC, green-FCC and white-unknown.
图 4 $\left\langle {111} \right\rangle $取向FeAl合金纳米线断裂前的位错结构特征及其演化行为
Figure 4. Structural characteristics and evolution of dislocations in the $\left\langle {111} \right\rangle $-oriented FeAl alloy nanowire before fracture.
图 5 $\left\langle {110} \right\rangle $取向FeAl合金纳米线弯曲变形在d = 3.300 nm (a), 4.500 nm (b), 6.000 nm (c), 8.900 nm (d)和9.300 nm (e)时的原子构型, 图中颜色表征晶体结构, 其中, 蓝色表示BCC结构, 绿色表示FCC结构, 红色表示HCP结构以及白色表示未知结构; (f) d = 9.300 nm时纳米线在1860 ps时的应变分布图
Figure 5. Atomic configurations of the $\left\langle {110} \right\rangle $-oriented FeAl alloy nanowire upon bending deformation at d = 3.300 nm (a), 4.500 nm (b), 6.000 nm (c), 8.900 nm (d) and 9.300 nm (e) , where colors denote the different local crystal structures: blue-BCC, green-FCC, red-HCP and white-unknown; strain distribution within the nanowire at 1860 ps and d = 9.300 nm, where atoms are colored by their local shear strain (f).
图 6 总位错密度及GND和SSD密度随弯曲角的演化过程
Figure 6. Evolutions of the total dislocation density as well as the densities of GND and SSD versus bending angle.
图 7 $\left\langle {001} \right\rangle $取向FeAl合金纳米线弯曲变形在d = 4.200 nm (a), 6.000 nm (b), 8.000 nm (c), 9.440 nm (d) 和 9.540 nm (e)时的原子构型, 图中颜色表征晶体结构, 其中, 蓝色表示BCC结构, 绿色表示FCC结构, 红色表示HCP结构以及白色表示未知结构; (f) d = 9.540 nm时纳米线在1908 ps时的应变分布图
Figure 7. Atomic configurations of the $\left\langle {001} \right\rangle $-oriented FeAl alloy nanowire upon bending deformation at d = 4.200 nm (a), 6.000 nm (b), 8.000 nm (c), 9.440 nm (d) and 9.540 nm (e), where colors denote the different local crystal structures: blue-BCC, green-FCC, red-HCP and white-unknown; strain distribution within the nanowire at 1908 ps and d = 9.540 nm, where atoms are colored by their local shear strain(f).
图 8 $\left\langle {110} \right\rangle $取向FeAl纳米线弯曲形变加载和卸载过程的F-d响应曲线(a)及卸载过程各阶段的原子构型(b); $\left\langle {001} \right\rangle $取向FeAl纳米线弯曲形变加载和卸载过程的F-d响应曲线(c)及卸载过程各阶段的原子构型(d)
Figure 8. F-d curves of the $\left\langle {110} \right\rangle $-oriented FeAl alloy nanowire under loading and unloading (a) in addition to the atomic configurations during unloading (b); F-d curves of the $\left\langle {001} \right\rangle $-oriented FeAl alloy nanowire under loading and unloading (c) in addition to the atomic configurations during unloading (d).
表 1 FeAl合金纳米线初始模型的晶体学取向特征
Table 1. Crystallographic orientation of the FeAl alloy nanowires.
Orientation X Y Z $\left\langle {111} \right\rangle $ [111] $ [1\overline 1 0] $ $ [11\overline 2 ] $ $\left\langle {001} \right\rangle $ [001] $ [1\overline 1 0] $ [110] $\left\langle {110} \right\rangle $ [110] $ [1\overline 1 0] $ [001] 
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