DETERMINATION OF GRAPHYNE ELASTICITY CONSTANTS BY THE MOLECULAR DYNAMICS METHOD

IF 0.5 4区工程技术 Q4 MECHANICS

Journal of Applied Mechanics and Technical Physics Pub Date : 2024-02-13 DOI:10.1134/S0021894423060202

P. V. Polyakova, R. T. Murzaev, J. A. Baimova

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.

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用分子动力学方法测定石墨烯弹性常数

摘要应用分子动力学方法计算了石墨烯五种结构构型的刚度常数。后者是一种碳单层，其中的原子以特殊的方式排列，并具有\(sp\)-和\(sp^2\)-氢化的特征。研究表明，石墨烯层中的原子排列对刚度常数有很大影响。研究发现，\(\gamma_2\)-石墨烯的硬度常数\(c_{11}\)最高（1091 GPa），而\(\alpha\)-石墨烯的硬度常数\(c_{11}\)最小（258 GPa）。如研究所示，（beta_3）-石墨烯和（gamma_2）-石墨烯是高度各向异性的结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Applied Mechanics and Technical Physics 物理-力学

CiteScore

1.20

自引率

16.70%

发文量

审稿时长

4-8 weeks

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.