Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary

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	Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary
	Shao YuFei 1; Meng FanShun 2; Li JiuHui 2; Zhao Xing 2
	2019
发表期刊	ACTA PHYSICA SINICA
ISSN	1000-3290
卷号	68 期号:21
摘要	Grain boundary (GB) plays a key role in determining the electrical and mechanical properties of monolayer transition metal dichalcogenide (TMDC), however it is still a challenge to uncover the GB-mediated TMDC material experimentally. In this paper, the effect of twin boundary on the tensile behaviors of monolayer MoS2 is investigated by using the molecular dynamics simulation combined with the Stillinger-Weber potential. Mono-layer MoS2 model under the varied size and temperature condition is adopted. Stress calculation is performed by using Virial theorem. The results are obtained as follows. 1) Twin boundary promotes the brittle fracture of an undefected mono-layer MoS2 sheet by inducing the nucleation of the crack near boundaries, thus the fracture strength and strain are weakened. 2) Increasing the ambient temperature from 1 K to 600 K, the crack nucleation process near the twin boundary is intensely accelerated, and the fracture strength and strain are further declined. 3) Twin lamellar spacing also plays an important role in the tensile process of mono-layer MoS2, and the specimen with dense twin boundary, especially with void, shows higher fracture strain. 4) Stress analysis at an atomic level outlines the stress concentration caused by voids and the shielding effect of twin boundary. Because of the interactions between voids and twin boundary, the fracture strength and strain of a voided mono-layer MoS2 sheet can be greatly improved.
关键词	GRAIN-BOUNDARIES ORDER mono-layer MoS2 twin boundary mechanical properties molecular dynamics
收录类别	CSCD
语种	英语
资助项目	[National Natural Science Foundation of China] ; [Provincial Natural Science Foundation of Liaoning of China]
CSCD记录号	CSCD:6625028
引用统计	被引频次：2[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/147679
专题	中国科学院金属研究所
作者单位	1.Liaoning Tech Univ, Institute Appl Phys & Technol, Huludao 125105, Peoples R China 2.辽宁大学 3.中国科学院金属研究所
推荐引用方式 GB/T 7714	Shao YuFei,Meng FanShun,Li JiuHui,et al. Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary[J]. ACTA PHYSICA SINICA,2019,68(21).
APA	Shao YuFei,Meng FanShun,Li JiuHui,&Zhao Xing.(2019).Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary.ACTA PHYSICA SINICA,68(21).
MLA	Shao YuFei,et al."Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary".ACTA PHYSICA SINICA 68.21(2019).