Mechanical enhancement and weakening in Mo6S6 nanowire by twisting

doi:10.1088/1674-1056/aca7e7

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.

Keywords: Mo₆S₆ nanowire mechanical properties twisting negative Poisson's ratio

Received: 08 August 2022
Revised: 08 November 2022
Accepted manuscript online: 02 December 2022

PACS:	62.20.M-	(Structural failure of materials)
	62.20.dj	(Poisson's ratio)
	62.23.Hj	(Nanowires)
	02.70.Pt	(Boundary-integral methods)

Fund: 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).

Corresponding Authors: Zhisen Zhang, Jianyang Wu
E-mail: zhangzs@xmu.edu.cn;jianyang@xmu.edu.cn

Cite this article:

Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅), Zhisen Zhang(张志森), and Jianyang Wu(吴建洋) Mechanical enhancement and weakening in Mo₆S₆ nanowire by twisting 2023 Chin. Phys. B 32 046204

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Mechanical enhancement and weakening in Mo₆S₆ nanowire by twisting