-
金属纳米线的弯曲力学性能直接决定了微纳器件的可靠性和使用寿命. 厘清纳米线在弯曲载荷作用下的力学响应特征和形变微观机制, 对设计和制造高性能微纳器件具有十分重要的理论意义和巨大的工程价值. 本文采用分子动力学模拟方法对不同取向B2结构FeAl合金纳米线的弯曲行为展开研究, 并同时考虑纳米线尺寸和横截面形状的影响. 结果表明, 在本文考虑的尺寸范围内, FeAl合金纳米线弯曲塑性变形的微观机制不随纳米线尺寸及横截面形状的变化而改变, 而只取决于纳米线轴向的晶体学取向. 其中, $\left\langle {111} \right\rangle $和$\left\langle {110} \right\rangle $取向纳米线的屈服均源于位错形核, 但$\left\langle {111} \right\rangle $取向纳米线在屈服后随即发生脆性断裂, 而$\left\langle {110} \right\rangle $取向纳米线则在位错连续形核与滑移过程中产生稳定的塑性流动, 从而表现出良好的塑性及延展性; 与上述两种取向纳米线不同, $\left\langle {001} \right\rangle $取向纳米线的弯曲形变机制以应力诱发B2→L10相变为主导, 同样表现出良好的弯曲塑性, 且具有较$\left\langle {110} \right\rangle $取向纳米线更高的断裂应变. FeAl合金纳米线弯曲行为的晶体学取向依赖性可借助Schmid因子得到解释. 此外, 塑性弯曲的$\left\langle {110} \right\rangle $和$\left\langle {001} \right\rangle $取向纳米线在卸载过程中可回复至初始形状, 特别地, $\left\langle {001} \right\rangle $取向纳米线的弯曲塑性变形可完全回复, 表现出超弹性特征. 本文从原子尺度阐明B2结构FeAl合金纳米线的弯曲形变行为及其关键影响因素, 对基于金属纳米线的柔性微纳器件设计和性能优化具有重要指导意义.
-
关键词:
- B2结构FeAl合金纳米线 /
- 弯曲形变 /
- 位错密度 /
- 分子动力学模拟
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.-
Keywords:
- B2-FeAl alloy nanowire /
- bending deformation /
- dislocation density /
- molecular dynamics simulation
-
图 1 FeAl合金纳米线弯曲形变模拟过程示意图
Fig. 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
Fig. 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
Fig. 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
Fig. 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
Fig. 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
Fig. 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
Fig. 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)
Fig. 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] 
下载: 导出CSV
-
[1] Wu Y, Xiang J, Yang C, Lu W, Lieber C M 2004 Nature 430 61
Google Scholar
[2] Foss C A, Hornyak G L, Stockert J A, Martin C R 1992 J. Phys. Chem. 96 7497
Google Scholar
[3] Lee P, Lee J, Lee H, Yeo J, Hong S, Nam K H, Lee D, Lee S S, Ko S H 2012 Adv. Mater. 24 3326
Google Scholar
[4] Kondo Y, Takayanagi K 1997 Phys. Rev. Lett. 79 3455
Google Scholar
[5] Huo Z Y, Tsung C K, Huang W Y, Zhang X F, Yang P D 2008 Nano Lett. 8 2041
Google Scholar
[6] Marszalek P E, Greenleaf W J, Li H, Oberhauser A F, Fernandez J M 2000 Proc. Natl. Acad. Sci. U. S. A. 97 6282
Google Scholar
[7] Wang J W, Zeng Z, Weinberger C R, Zhang Z, Zhu T, Mao S X 2015 Nat. Mater. 14 594
Google Scholar
[8] Yue Y H, Liu P, Deng Q S, Ma E, Zhang Z, Han X D 2012 Nano Lett. 12 4045
Google Scholar
[9] Seo J H, Yoo Y, Park N Y, Yoon S W, Lee H, Han S, Lee S W, Seong T Y, Lee S C, Lee K B, Cha P R, Park H S, Kim B, Ahn J P 2011 Nano Lett. 11 3499
Google Scholar
[10] Cao G, Wang J W, Du K, Wang X L, Li J X, Zhang Z, Mao S X 2018 Adv. Funct. Mater. 28 1805258
Google Scholar
[11] Hagen A B, Snartland B D, Thaulow C 2017 Acta Mater. 129 398
Google Scholar
[12] Wang Q N, Wang J W, Li J X, Zhang Z, Mao S X 2018 Sci. Adv. 4 1
[13] Wu B, Heidelberg A, Boland J J 2005 Nat. Mater. 4 525
Google Scholar
[14] Hu T, Ma K, Topping T D, Jiang L, Zhang D, Mukherjee A K, Schoenung J M, Lavernia E J 2016 Scr. Mater. 113 35
Google Scholar
[15] Wei S Y, Wang Q N, Wei H, Wang J W 2019 Mater. Res. Lett. 7 210
Google Scholar
[16] Sun S D, Li D W, Yang C P, Fu L B, Kong D L, Lu Y, Guo Y Z, Liu D M, Guan P F, Zhang Z, Chen J H, Ming W Q, Wang L H, Han X D 2022 Phys. Rev. Lett. 128 015701
Google Scholar
[17] Olsson P A T, Melin S, Persson C 2007 Phys. Rev. B 76 1
[18] McDowell M T, Leach A M, Gall K 2008 Model. Simul. Mater. Sci. Eng. 16 045003
Google Scholar
[19] Zhu W P, Wang H T, Yang W 2012 Acta Mater. 60 7112
Google Scholar
[20] Deb Nath S K 2014 Comput. Mater. Sci. 87 138
Google Scholar
[21] Zhang S B 2014 Comput. Mater. Sci. 95 53
Google Scholar
[22] Nöhring W G, Möller J J, Xie Z, Bitzek E 2016 Extrem. Mech. Lett. 8 140
Google Scholar
[23] Zhan H F, Gu Y T 2012 J. Appl. Phys. 111 084305
Google Scholar
[24] Yang Y, Li S Z, Ding X D, Sun J, Salje E K H 2016 Adv. Funct. Mater. 26 760
Google Scholar
[25] Yang Y, Li S Z, Ding X D, Sun J 2021 Comput. Mater. Sci. 188 110128
Google Scholar
[26] Mendelev M I, Srolovitz D J, Ackland G J, Han S 2005 J. Mater. Res. 20 208
Google Scholar
[27] Yan J X, Zhang Z J, Li K Q, Xia Z Y, Yang J B, Zhang Z F 2020 J. Alloys Compd. 815 152362
Google Scholar
[28] Dong S, Liu X Y, Zhou C 2021 J. Mater. Sci. 56 17080
Google Scholar
[29] Timoshenko S P, Gere J M 1961 Theory of Elastic Stability (New York: McGraw-Hill)p1
[30] Plimpton S 1995 J. Comput. Phys. 117 1
Google Scholar
[31] Stukowski A 2010 Model. Simul. Mater. Sci. Eng. 18 015012
Google Scholar
[32] Faken D, Jonsson H 1994 Comput. Mater. Sci. 2 279
Google Scholar
[33] Stukowski A, Albe K 2010 Model. Simul. Mater. Sci. Eng. 18 025016
Google Scholar
[34] Shimizu F, Ogata S, Li J 2007 Mater. Trans. 48 2923
Google Scholar
[35] 陈煜, 姚正军, 张平则, 魏东博, 罗西希, 韩培德 2014 稀有金属材料与工程 43 2112
Chen Y, Yao Z J, Zhang P Z, Wei D B, Luo X X, Han P D 2014 Rare Metal. Mat. Eng. 43 2112
[36] Wang Z, Shi X, Yang X S, He W, Shi S Q, Ma X 2021 J. Mater. Sci. 56 2275
Google Scholar
[37] Horton J A, Ohr S M 1982 J. Mater. Sci. 17 3140
Google Scholar
[38] Colorado H A, Navarro A, Prikhodko S V., Yang J M, Ghoniem N, Gupta V 2013 J. Appl. Phys. 114 233510
Google Scholar
[39] Hwang B, Kim T, Han S M 2016 Extrem. Mech. Lett. 8 266
Google Scholar
[40] Nye J F 1953 Acta Metall. 1 153
Google Scholar
[41] Ashby M F 1969 Philos. Mag. 21 37
[42] Greer J R, Nix W D 2006 Phys. Rev. B 73 245410
Google Scholar
[43] Shan Z W, Mishra R K, Syed Asif S A, Warren O L, Minor A M 2008 Nat. Mater. 7 115
Google Scholar
[44] Norfleet D M, Dimiduk D M, Polasik S J, Uchic M D, Mills M J 2008 Acta Mater. 56 2988
Google Scholar
[45] Lee S W, Han S M, Nix W D 2009 Acta Mater. 57 4404
Google Scholar
[46] Rodriguez-Nieva J F, Ruestes C J, Tang Y, Bringa E M 2014 Acta Mater. 80 67
Google Scholar
[47] Santhapuram R R, Spearot D E, Nair A K 2020 J. Mater. Sci. 55 16990
Google Scholar
[48] 袁用开, 陈茜, 高廷红, 梁永超, 谢泉, 田泽安, 郑权, 陆飞 2023 物理学报 72 136801
Google Scholar
Yuan Y K, Chen Q, Gao T H, Liang Y C, Xie Q, Tian Z A, Zheng Q, Lu F 2023 Acta Phys. Sin. 72 136801
Google Scholar
[49] Saitoh K, Liu W K 2009 Comput. Mater. Sci. 46 531
Google Scholar
[50] Zhang Z, Ding X D, Sun J, Suzuki T, Lookman T, Otsuka K, Ren X B 2013 Phys. Rev. Lett. 111 145701
Google Scholar
[51] Mirzaeifar R, Gall K, Zhu T, Yavari A, Desroches R 2014 J. Appl. Phys. 115 194307
Google Scholar
[52] Morrison K R, Cherukara M J, Kim H, Strachan A 2015 Acta Mater. 95 37
Google Scholar
[53] Ahadi A, Sun Q 2013 Appl. Phys. Lett. 103 021902
Google Scholar
[54] Ahadi A, Sun Q 2014 Acta Mater. 76 186
Google Scholar
下载:
计量
- 文章访问数: 277
- PDF下载量: 5
- 被引次数: 0
