中国物理B ›› 2023, Vol. 32 ›› Issue (4): 46204-046204.doi: 10.1088/1674-1056/aca7e7

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Mechanical enhancement and weakening in Mo6S6 nanowire by twisting

Ke Xu(徐克)1, Yanwen Lin(林演文)1, Qiao Shi(石桥)1, Yuequn Fu(付越群)1, Yi Yang(杨毅)2, Zhisen Zhang(张志森)1,†, and Jianyang Wu(吴建洋)1,3,‡   

  1. 1 Department of Physics, Research Institute for Biomimetics and Soft Matter, Jiujiang Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, China;
    2 Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Jiangnan University, Wuxi 214122, China;
    3 NTNU Nanomechanical Laboratory, Norwegian University of Science and Technology, Trondheim 7491, Norway
  • 收稿日期:2022-08-08 修回日期:2022-11-08 接受日期:2022-12-02 出版日期:2023-03-10 发布日期:2023-03-23
  • 通讯作者: Zhisen Zhang, Jianyang Wu E-mail:zhangzs@xmu.edu.cn;jianyang@xmu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12172314, 11772278, 12002350, and 11904300), the Jiangxi Provincial Outstanding Young Talents Program (Grant No. 20192BCBL23029), the Fundamental Research Funds for the Central Universities of Xiamen University (Grant Nos. 20720210025 and 20720220023), and the "111" Project (Grant No. B16029).

Mechanical enhancement and weakening in Mo6S6 nanowire by twisting

Ke Xu(徐克)1, Yanwen Lin(林演文)1, Qiao Shi(石桥)1, Yuequn Fu(付越群)1, Yi Yang(杨毅)2, Zhisen Zhang(张志森)1,†, and Jianyang Wu(吴建洋)1,3,‡   

  1. 1 Department of Physics, Research Institute for Biomimetics and Soft Matter, Jiujiang Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, China;
    2 Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Jiangnan University, Wuxi 214122, China;
    3 NTNU Nanomechanical Laboratory, Norwegian University of Science and Technology, Trondheim 7491, Norway
  • Received:2022-08-08 Revised:2022-11-08 Accepted:2022-12-02 Online:2023-03-10 Published:2023-03-23
  • Contact: Zhisen Zhang, Jianyang Wu E-mail:zhangzs@xmu.edu.cn;jianyang@xmu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12172314, 11772278, 12002350, and 11904300), the Jiangxi Provincial Outstanding Young Talents Program (Grant No. 20192BCBL23029), the Fundamental Research Funds for the Central Universities of Xiamen University (Grant Nos. 20720210025 and 20720220023), and the "111" Project (Grant No. B16029).

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摘要： The torsional, bending and tensile mechanical properties of Mo6S6 nanowire are examined by molecular dynamics (MD) simulations with a first-principles-based reactive force field (ReaxFF). It is found that Mo6S6 nanowire shows unique mechanical properties such as high torsional and bending flexibility, high Young's modulus and strength, and negative Poisson's ratio. The Mo6S6 nanowire can be strengthened or weakened via twisting, depending on the twist angle. The Mo6S6 nanowire with a slight twist angle shows brittle failure, whereas it with a large twist angle exhibits ductile failure and necking behavior. Twisted Mo6S6 nanowires show a crossover in the negative Poisson's ratio at critical strains, that is, Poisson's ratio first decreases but then increases, with a minimum value down to around -0.8 at the strain of 0.01 as the twist angle is 21.0 °/nm. The negative Poisson's ratio and the crossover are explained by the bond transform that makes zero angles to the wire cross-section.

关键词: Mo6S6 nanowire, mechanical properties, twisting, negative Poisson's ratio

Abstract: The torsional, bending and tensile mechanical properties of Mo6S6 nanowire are examined by molecular dynamics (MD) simulations with a first-principles-based reactive force field (ReaxFF). It is found that Mo6S6 nanowire shows unique mechanical properties such as high torsional and bending flexibility, high Young's modulus and strength, and negative Poisson's ratio. The Mo6S6 nanowire can be strengthened or weakened via twisting, depending on the twist angle. The Mo6S6 nanowire with a slight twist angle shows brittle failure, whereas it with a large twist angle exhibits ductile failure and necking behavior. Twisted Mo6S6 nanowires show a crossover in the negative Poisson's ratio at critical strains, that is, Poisson's ratio first decreases but then increases, with a minimum value down to around -0.8 at the strain of 0.01 as the twist angle is 21.0 °/nm. The negative Poisson's ratio and the crossover are explained by the bond transform that makes zero angles to the wire cross-section.

Key words: Mo6S6 nanowire, mechanical properties, twisting, negative Poisson's ratio

中图分类号:  (Structural failure of materials)

  • 62.20.M-
62.20.dj (Poisson's ratio) 62.23.Hj (Nanowires) 02.70.Pt (Boundary-integral methods)