Determination of Carafene Elasticity Constants by the Molecular Dynamics Method
P. V. Polyakova, R. T. Murzaev, Yu. A. Baimova
Institute for Metals Superplasticity Problems, Russian Academy of Sciences, Federal State Budgetary Institution of Science, Ufa, Russia
Keywords: carafe, molecular dynamics, stiffness constants
Abstract
Using the molecular dynamics method, the rigidity constants of five structural configurations of grapheme-carbon monolayer in which the atoms are arranged in a special way and have sp - and sp2-hybritization were calculated. It has been established that the arrangement of atoms in the graphene layer has a significant effect on the stiffness constants. It was found that the γ2-carafe has the highest stiffness constant c11 (1091 GPa), and the α-carafe has the smallest (258 GPa). It is shown that the β3-carafe and γ2-carafe are highly anisotropic structures.
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