DETERMINATION OF GRAPHYNE ELASTICITY CONSTANTS BY THE MOLECULAR DYNAMICS METHOD

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  - and -hybritization. It is revealed that the atom arrangement in a gra...

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Bibliographic Details
Published in:Journal of applied mechanics and technical physics 2023-12, Vol.64 (6), p.1097-1099
Main Authors: Polyakova, P. V., Murzaev, R. T., Baimova, J. A.
Format: Article
Language:English
Subjects:
Applications of Mathematics
Classical and Continuum Physics
Classical Mechanics
Fluid- and Aerodynamics
Mathematical Modeling and Industrial Mathematics
Mechanical Engineering
Molecular dynamics
Physics
Physics and Astronomy
Stiffness
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Summary: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  - and -hybritization. It is revealed that the atom arrangement in a graphyne layer has a significant effect on the stiffness constants. It is determined that  -graphyne has the highest stiffness constant   (1091 GPa) and that  -graphyne has the smallest one (258 GPa). As shown in the study,  - and -graphyne are highly anisotropic structures.
ISSN:0021-8944
1573-8620
DOI:10.1134/S0021894423060202