| 引用本文格式: Zhang Si-Yu,Jiang Geng-Ping,AIMAN Mukhatr,Wu Kai-Ming. A simulation study on the tensile behavior of single-crystal Fe nanowires under different orientations [J]. J. At. Mol. Phys., 2024, 41(2): 026006 (in Chinese) [张诗雨,蒋更平,AIMAN Mukhatr,吴开明. 不同取向下单晶铁纳米线拉伸行为的模拟研究 [J]. 原子与分子物理学报, 2024, 41(2): 026006] |
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| 不同取向下单晶铁纳米线拉伸行为的模拟研究 |
| A simulation study on the tensile behavior of single-crystal Fe nanowires under different orientations |
| 摘要点击 236 全文点击 52 投稿时间：2022-09-08 修订日期：2022-09-16 |
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| DOI编号
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| 中文关键词
铁纳米线 拉伸变形行为 分子动力学模拟 |
| 英文关键词
Fe nanowires tensile deformation behavior molecular dynamics simulations |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 本文利用分子动力学模拟的方法研究了不同取向、尺寸和温度因素对单晶体心立方铁纳米线的拉伸变形行为的影响。铁纳米线轴向初始取向分别为<001>、<110>、<111>、<102>、<112>，模拟了不同温度（10~700 K）和不同尺寸范围（1.5~10 nm）下的变形机制。研究结果表明取向、尺寸和温度会显著影响单晶体心立方铁纳米线的拉伸变形行为。分子动力学模拟结果表明，直径为2 nm的<001>铁纳米线在300 K的拉伸载荷下，主要通过孪晶的模式发生变形，最后拉伸取向转变为<110>。而在700 K下，<001>铁纳米线的拉伸变形模式由滑移主导。不同初始取向在不同温度和尺寸下其变形机制截然不同，这导致了铁纳米线不同的力学性能。本文系统性地研究了在不同取向下的铁纳米线变形机制随尺寸和温度变化发生的转变。 |
| 英文摘要
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| In this paper, the effects of different orientations, size and temperature factors on the tensile deformation behavior of single-crystal body-centered cubic Fe nanowires were investigated using molecular dynamics simulations. The initial axial orientations of the iron nanowires axially was <001>, <110>, <111>, <102>, and <112>, and the deformation mechanisms were simulated at different temperatures (10 ~ 700 K) and different size ranges (1.5 ~ 10 nm). The results show that orientation, size and temperature significantly affect the tensile deformation behavior of single-crystal body-centered cubic Fe nanowires. Molecular dynamics simulations show that <001> Fe nanowires with a diameter of 2 nm are deformed mainly through the mechanism of twinning under tensile loading at 300 K, and finally the tensile orientation is transformed to <110>. While at 700 K, the tensile deformation mode of <001> Fe nanowires is dominated by slip mechanism. The deformation mechanisms of different initial orientations are very different at different temperatures and sizes, which leads to different mechanical properties of Fe nanowires. In this paper, we systematically investigate the transformation of the deformation mechanism of Fe nanowires under different orientations with the changes size and temperature. |
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