Publication detail

Brittle and ductile behavior in monolayer MoS2

Liu, J. Sestak, P. Zhang, Z. Wu, J.

Original Title

Brittle and ductile behavior in monolayer MoS2

Type

journal article in Web of Science

Language

English

Original Abstract

Using first-principles calculations, we study the response of monolayer MoS2 with pentagon-heptagon (5|7) pair defect-dominated grain boundary (GB) to an in-plane tension. Brittle or ductile behaviors can occur depending on the GB tilt angle (theta). Brittle failure is dominated by step-by-step dissociation of bonds at GBs, while ductile failure is characterized by a series of reaction and glide events of dislocations. Surprisingly, as theta = 9.40 degrees, 5|7 dislocation defects are annihilated by stretching to form defect-free MoS2. Moreover, the failure strength increases with increasing 5|7 dislocation defect and can be explained by the continuum disclination dipole theory. (C) 2022 Elsevier Ltd. All rights reserved.

Keywords

Dislocation; Ductile; Brittle; Mechanical failure; Density functional theory

Authors

Liu, J.; Sestak, P. ; Zhang, Z. ; Wu, J.

Released

1. 12. 2022

Publisher

ELSEVIER

Location

AMSTERDAM

ISBN

2588-8420

Periodical

Materials Today Nano

Year of study

20

Number

100245

State

United Kingdom of Great Britain and Northern Ireland

Pages count

7

URL

https://www.sciencedirect.com/science/article/pii/S2588842022000736?via%3Dihub

BibTex

@article{BUT182256,
  author="Liu, J. and Sestak, P. and Zhang, Z. and Wu, J.",
  title="Brittle and ductile behavior in monolayer MoS2",
  journal="Materials Today Nano",
  year="2022",
  volume="20",
  number="100245",
  pages="7",
  doi="10.1016/j.mtnano.2022.100245",
  issn="2588-8420",
  url="https://www.sciencedirect.com/science/article/pii/S2588842022000736?via%3Dihub"
}