{"title":"DETERMINATION OF GRAPHYNE ELASTICITY CONSTANTS BY THE MOLECULAR DYNAMICS METHOD","authors":"P. V. Polyakova, R. T. Murzaev, J. A. Baimova","doi":"10.1134/S0021894423060202","DOIUrl":null,"url":null,"abstract":"<p>The molecular dynamics method is applied to calculate the stiffness constants of five structural configurations of graphyne. The latter is a carbon monolayer in which the atoms are arranged in a special way and characterized by <span>\\(sp\\)</span>- and <span>\\(sp^2\\)</span>-hybritization. It is revealed that the atom arrangement in a graphyne layer has a significant effect on the stiffness constants. It is determined that <span>\\(\\gamma_2\\)</span>-graphyne has the highest stiffness constant <span>\\(c_{11}\\)</span> (1091 GPa) and that <span>\\(\\alpha\\)</span>-graphyne has the smallest one (258 GPa). As shown in the study, <span>\\(\\beta_3\\)</span>- and <span>\\(\\gamma_2\\)</span>-graphyne are highly anisotropic structures.</p>","PeriodicalId":608,"journal":{"name":"Journal of Applied Mechanics and Technical Physics","volume":"64 6","pages":"1097 - 1099"},"PeriodicalIF":0.5000,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Mechanics and Technical Physics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1134/S0021894423060202","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MECHANICS","Score":null,"Total":0}
引用次数: 0
Abstract
The molecular dynamics method is applied to calculate the stiffness constants of five structural configurations of graphyne. The latter is a carbon monolayer in which the atoms are arranged in a special way and characterized by \(sp\)- and \(sp^2\)-hybritization. It is revealed that the atom arrangement in a graphyne layer has a significant effect on the stiffness constants. It is determined that \(\gamma_2\)-graphyne has the highest stiffness constant \(c_{11}\) (1091 GPa) and that \(\alpha\)-graphyne has the smallest one (258 GPa). As shown in the study, \(\beta_3\)- and \(\gamma_2\)-graphyne are highly anisotropic structures.
期刊介绍：
Journal of Applied Mechanics and Technical Physics is a journal published in collaboration with the Siberian Branch of the Russian Academy of Sciences. The Journal presents papers on fluid mechanics and applied physics. Each issue contains valuable contributions on hypersonic flows; boundary layer theory; turbulence and hydrodynamic stability; free boundary flows; plasma physics; shock waves; explosives and detonation processes; combustion theory; multiphase flows; heat and mass transfer; composite materials and thermal properties of new materials, plasticity, creep, and failure.
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