{"title":"Graphene with dislocation dipoles: Wrinkling and defect nucleation during tension","authors":"","doi":"10.1016/j.commatsci.2024.113230","DOIUrl":null,"url":null,"abstract":"<div><p>Graphene is a promising material with high strength that can be reduced by the presence of defects. Defect engineering can be an effective way of property control for such two-dimensional structures like graphene. In the present work, the mechanical properties of graphene with dislocation dipoles under uniaxial tension have been studied using molecular dynamics. A dislocation dipole consists of two heptagon–pentagon pairs (dislocations) separated by a dipole arm with length from 0 to 30 Å. Graphene wrinkling is allowed to reveal the underlying deformation mechanisms. Tensile deformation was applied at temperatures ranging from 0 to 3000 K. The tensile strength of defect-free graphene and graphene with Stone–Wales defect is more sensitive to temperature and loading direction than that of graphene with dislocation dipoles. The value of the dipole arm has no significant effect on the fracture strain and stress, but the presence of any dipole significantly reduces the fracture strain. With increasing temperature, the tensile strength and the anisotropy of the mechanical properties decrease. The present study provides insight into the behavior of defective graphene under uniaxial tension, which will help in its application in the design of next-generation flexible devices.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624004518","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Graphene is a promising material with high strength that can be reduced by the presence of defects. Defect engineering can be an effective way of property control for such two-dimensional structures like graphene. In the present work, the mechanical properties of graphene with dislocation dipoles under uniaxial tension have been studied using molecular dynamics. A dislocation dipole consists of two heptagon–pentagon pairs (dislocations) separated by a dipole arm with length from 0 to 30 Å. Graphene wrinkling is allowed to reveal the underlying deformation mechanisms. Tensile deformation was applied at temperatures ranging from 0 to 3000 K. The tensile strength of defect-free graphene and graphene with Stone–Wales defect is more sensitive to temperature and loading direction than that of graphene with dislocation dipoles. The value of the dipole arm has no significant effect on the fracture strain and stress, but the presence of any dipole significantly reduces the fracture strain. With increasing temperature, the tensile strength and the anisotropy of the mechanical properties decrease. The present study provides insight into the behavior of defective graphene under uniaxial tension, which will help in its application in the design of next-generation flexible devices.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.