NiAl合金纳米线弯曲形变行为的分子动力学模拟

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

摘要/Abstract

摘要：

本文采用分子动力学模拟研究不同条件下NiAl合金纳米线的弯曲形变行为。研究结果表明: NiAl合金纳米线弯曲过程包括弹性和塑性形变两个阶段, 其中, 在弹性形变阶段计算得到纳米线的弯曲模量为48.9 GPa, 与已有计算结果接近; 而纳米线塑性形变以应力诱发B2→L1₀马氏体相变为变形载体, 且形变行为不依赖于体系温度、应变速率及纳米线尺寸等因素, 即使在低温和高应变速率下纳米线也表现出良好的弯曲塑性和弯曲强度。此外, NiAl合金纳米线在弯曲作用下具有近零滞后的超弹性特征, 弯曲形变在卸去载荷时可完全回复。

关键词: NiAl合金纳米线, 弯曲形变, 超弹性, 分子动力学模拟

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

韦昭召, 刘凯, 李会军. NiAl合金纳米线弯曲形变行为的分子动力学模拟[J]. 计算物理, 2023, 40(4): 425-435.

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.

图/表 10

图1 NiAl合金纳米线初始原子构型及其方形横截面

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

图2 温度为300 K时NiAl合金纳米线弯曲形变的F-d响应曲线及各相原子比例分数变化曲线

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

图3 在温度为300 K时NiAl合金纳米线弯曲变形过程中分别在(a) 0 ps, (b) 330 ps, (c) 560 ps和(d) 880 ps时的微观结构

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

图4 NiAl合金(a) B2相结构与(b) L10相结构之间的晶体学转变示意图

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

图5 (a) 不同温度下NiAl合金纳米线弯曲形变的F-d响应曲线和(b)应力诱发马氏体相变临界作用力

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

图6 NiAl合金纳米线分别在温度为(a) 1 K, (b) 100 K, (c) 300 K, (d) 600 K和(e) 900 K弯曲形变时的微观结构演变

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

图7 不同应变速率下NiAl合金纳米线弯曲形变的F-d响应曲线

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

图8 温度为300 K时不同尺寸NiAl合金纳米线弯曲形变的F-d响应曲线

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

图9 较大横截面尺寸NiAl合金纳米线在温度为300 K弯曲变形时在(a) 0 ps, (b) 626 ps, (c) 1 200 ps和(d) 1 500 ps时的微观结构

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

图10 (a) F-d响应曲线以及温度300 K时NiAl纳米线弯曲变形加载-卸载过程中在(b) 0 ps, (c) 400 ps, (d) 800 ps, (e) 1 200 ps和(f) 1 600 ps时的微观结构

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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