Publication result 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

English Title

Brittle and ductile behavior in monolayer MoS2

Type

WoS Article

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.

English 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

Key words in English

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

Authors

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

RIV year

2023

Released

01.12.2022

Publisher

ELSEVIER

Location

AMSTERDAM

ISBN

2588-8420

Periodical

Materials Today Nano

Volume

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"
}