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Mechanical Properties of All MoS2 Monolayer Heterostructures: Crack Propagation and Existing Notch Study

Reza Khademi Zahedi1, Naif Alajlan2, Hooman Khademi Zahedi3, Timon Rabczuk2,*
1 Institiute of Structural Mechanics, Bauhaus-Universität Weimar, Weimar, 99423, Germany
2 Department of Computer Engineering, King Saud University, Riyadh, Saudi Arabia
3 Mechanical Engineering Department, Islamic Azad University, North Tehran Branch, Iran
* Corresponding Author: Timon Rabczuk. Email:

Computers, Materials & Continua 2022, 70(3), 4635-4655. https://doi.org/10.32604/cmc.2022.017682

Received 07 February 2021; Accepted 02 April 2021; Issue published 11 October 2021

Abstract

The outstanding thermal, optical, electrical and mechanical properties of molybdenum disolphide (MoS2) heterostructures make them exceptional candidates for an extensive area of applications. Nevertheless, despite considerable technological and academic interest, there is presently a few information regarding the mechanical properties of these novel two-dimensional (2D) materials in the presence of the defects. In this manuscript, we performed extensive molecular dynamics simulations on pre-cracked and pre-notched all-molybdenum disolphide (MoS2) heterostructure systems using ReaxFF force field. Therefore, we study the influence of several central-crack lengths and notch diameters on the mechanical response of 2H phase, 1T phase and composite 2H /1T MoS2 monolayers with different concentrations of 1T phase in 2H phase, under uniaxial tensile loading at room temperature. Our ReaxFF models reveal that larger cracks and notches decrease the strength of all 2D MoS2 single-layer heterostructures. Additionally, for all studied crack and notch sizes, 2H phase of MoS2 films exhibits the largest strength. Maximum tensile stress of composite 2H/1T MoS2 nanosheet with different concentrations are higher than those for the equivalent 1T phase, which implies that the pre-cracked composite structure is remarkably stronger than the equivalent 1T phase. The comparison of the results for cracked and notched all-MoS2 nanosheet heterostructures reveal that the load bearing capacity of the notched samples of monolayer MoS2 are higher than the cracked ones.

Keywords

Molybdenum disulphide (MoS2); molecular dynamics simulations; uniaxial tension; cracks; notches

Cite This Article

R. Khademi Zahedi, N. Alajlan, H. Khademi Zahedi and T. Rabczuk, "Mechanical properties of all mos2 monolayer heterostructures: crack propagation and existing notch study," Computers, Materials & Continua, vol. 70, no.3, pp. 4635–4655, 2022.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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