The computational study of initial temperature/pressure and atomic doping effects on the growth of crack in graphene nanostructure: Molecular dynamics approach

Yuan Zhou, E. Abdali, Ahmadreza Shamshiri,Mohammed Al-Bahrani,Naiser Sadoon,S. Ali Eftekhari,Furqan S. Hashim,Navid Nasajpour-Esfahani,Abdullah Jalel Khazel,Laith Yassen Qassem,Davood Toghraie

Materials Science and Engineering: B（2023）

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摘要

•Molecular dynamics method was implemented.•The mechanical properties of graphene nanosheets were investigated using the crack growth rate.•Samples of graphene nanosheets in the form of zig-zags and armchairs were simulated,•Type of plates affected the mechanical properties, and nanosheets with armchair edges had better properties.

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关键词

Graphene, Molecular dynamics, Computer simulation, Mechanical properties, Mechanical resistance, Crack growth

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