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首页> 外文期刊>Applied Surface Science >Tensile loading induced phase transition and rippling in single-layer MoS2
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Tensile loading induced phase transition and rippling in single-layer MoS2

机译：单层MoS2中拉伸加载引起的相变和波纹

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摘要

Molecular dynamics (MD) simulation is performed to study the structural evolution of single-layer MoS2 nanosheets under tensile loading and a phase transition from hexagonal structure to quadrilateral one is observed at a large strain when loaded along the zigzag direction but not along the armchair direction. Density functional theory (DFT) calculation illustrates that the newly generated quadrilateral phase is metallic. Further loading along the zigzag direction promotes an inhomogeneous distribution of lateral and shear stress around the phase boundaries due to local mechanical mismatch. As a result, periodic rippling parallel to the loading direction emerges and the wavelength and wave height change with strain according to lambda similar to epsilon(-1/4) and h similar to epsilon(1/4). Accordingly, a graded distribution of strain can be produced or modulated by a simple tensile loading and the strategy might be utilized to enhance the photoelectrical properties of 2D materials and design strain-tunable nanodevices. (C) 2017 Elsevier B.V. All rights reserved.
机译：进行了分子动力学（MD）模拟以研究单层MoS2纳米片在拉伸载荷下的结构演变，并且在沿之字形方向而不是沿扶手椅的方向载荷时，在大应变下观察到从六边形结构到四边形的相变。密度泛函理论（DFT）计算表明，新生成的四边形相是金属的。由于局部机械失配，沿之字形方向的进一步加载会促使相应力周围的横向应力和剪切应力不均匀分布。结果，出现了平行于加载方向的周期性波动，并且波长和波高随应变的变化而变化，类似于λ（-1/4）和λ（类似于ε（1/4））。因此，可以通过简单的拉伸载荷产生或调节应变的梯度分布，并且可以利用该策略来增强2D材料的光电性能并设计应变可调的纳米器件。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2017年第may15期|180-187|共8页
  • 作者

    Bao Hongwei; Huang Yuhong; Yang Zhi; Miao Yaping; Chu Paul K.; Xu Kewei; Ma Fei;

  • 作者单位

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China;

    Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China|City Univ Hong Kong, Dept Phys & Mat Sci, Tat Chee Ave, Kowloon, Hong Kong, Peoples R China;

    City Univ Hong Kong, Dept Phys & Mat Sci, Tat Chee Ave, Kowloon, Hong Kong, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China|Xian Univ Arts & Sci, Dept Phys & Opt Elect Engn, Xian 710065, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China|City Univ Hong Kong, Dept Phys & Mat Sci, Tat Chee Ave, Kowloon, Hong Kong, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    MoS2; Phase transition; Rippling; Molecular dynamics;

    机译：MoS2;相变;波纹;分子动力学;

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