Investigating the mechanical properties of perfect and defective ψ-graphene: A molecular dynamics simulation

被引：6

作者：

Farzin, Amin ^{[1
]}

Etemadi, Mohammad ^{[1
]}

Mehran, Saeed ^{[1
]}

Rouhi, Saeed ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Mech Engn, Langarud Branch, Langarud, Iran

来源：

MATERIALS TODAY COMMUNICATIONS | 2023年 / 37卷

关键词：

Molecular dynamics simulation; Perfect psi-graphene; Defective psi-graphene; Mechanical properties; Stress; Strain; CARBON ALLOTROPE; R-GRAPHYNE; NANOSHEETS;

D O I：

10.1016/j.mtcomm.2023.106908

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Molecular dynamics simulation is used here to study the mechanical properties of perfect and defective psi-graphene. For this purpose, the defect is applied as circle, square, diamond, and triangle shapes removed from the center of the nanosheets. Moreover, some atoms are randomly removed from the nanosheet to model a nanosheet with vacancy defect. The influence of the defect on the mechanical properties of the nanosheet is investigated. It is shown that elastic modulus of the defective psi-graphene is smaller than the perfect one. However, the strain at which the nanosheet is ruptured increases by introducing the defect. Finally, the fracture process of the perfect and defective psi-graphene is plotted.

引用

页数：20

共 44 条

[1]

Allen M. P., 2017, Computer Simulation of Liquids, V2nd, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] Large-Area MoS2 Nanosheets with Triangular Nanopore Arrays as Active and Robust Electrocatalysts for Hydrogen Evolution [J].

Bala, Arindam ;

Sen, Anamika ;

Kim, Young-Hoon ;

Kim, Young-Min ;

Gandla, Srinivas ;

Park, Heekyeong ;

Kim, Sunkook .

JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (23) :9696-9703

[3]

Chakraborty B., 2022, J. Appl. Phys., V132

[4] High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations [J].

Chakraborty, Brahamananda ;

Ray, Pranoy ;

Garg, Nandini ;

Banerjee, Srikumar .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 46 (05) :4154-4167

[5] Edge stresses of non-stoichiometric edges in two-dimensional crystals [J].

Deng, Junkai ;

Fampiou, Ioanna ;

Liu, J. Z. ;

Ramasubramaniam, Ashwin ;

Medhekar, N. V. .

APPLIED PHYSICS LETTERS, 2012, 100 (25)

[6]

Dewangan Juhee, 2022, Int. J. Hydrogen. Energy

[7] Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study [J].

Eshkalak, Kasra Einalipour ;

Sadeghzadeh, Sadegh ;

Jalaly, Maisam .

COMPUTATIONAL MATERIALS SCIENCE, 2018, 149 :170-181

[8] Hydrogenated ψ-graphene as an ultraviolet optomechanical sensor [J].

Faghihnasiri, Mahdi ;

Mousavi, S. Hannan ;

Shayeganfar, Farzaneh ;

Ahmadi, Aidin ;

Beheshtian, Javad .

RSC ADVANCES, 2020, 10 (44) :26197-26211

[9] Holey Graphene as a Weed Barrier for Molecules [J].

Gethers, Matthew L. ;

Thomas, John C. ;

Jiang, Shan ;

Weiss, Nathan O. ;

Duan, Xiangfang ;

Goddard, William A., III ;

Weiss, Paul S. .

ACS NANO, 2015, 9 (11) :10909-10915

[10] Elastic properties of van der Waals epitaxy grown bismuth telluride 2D nanosheets [J].

Guo, Lingling ;

Yan, Haoming ;

Moore, Quentarius ;

Buettner, Michael ;

Song, Jinhui ;

Li, Lin ;

Araujo, Paulo T. ;

Wang, Hung-Ta .

NANOSCALE, 2015, 7 (28) :11915-11921

← 1 2 3 4 5 →