研究目的
To study the elastic properties of various carbon auxetic structures, including fullerites and diamond-like phases, using molecular dynamics and analytical approaches.
研究成果
The study demonstrates that all considered carbon nanostructures are partial auxetics with negative Poisson’s ratio for specific tensile directions. Some structures exhibit very high Young’s modulus in particular tension directions, with tubulane TA6 reaching 1852 GPa. The findings contribute to the understanding of mechanical properties of diamond-like structures and fullerites, suggesting potential applications in composite materials, protective coatings, and various engineering fields.
研究不足
The AIREBO potential has limitations, such as not being suitable for simulating amorphous or melted carbon structures, nucleation of carbon nanostructures or their damage, and investigation of hybrid sp2-sp3 carbon nanostructures. The study is conducted at 1 K, so the effect of temperature on elastic constants is not analyzed.
1:Experimental Design and Method Selection:
The study combines molecular dynamics (MD) simulations with an analytical approach to investigate the elastic properties of carbon nanostructures. The LAMMPS package with the AIREBO interatomic potential is used for MD simulations.
2:Sample Selection and Data Sources:
The study examines fullerites based on C60 and C48 fullerenes, and diamond-like structures based on fullerene-like molecules, carbon nanotubes, and graphene sheets.
3:List of Experimental Equipment and Materials:
The LAMMPS package and AIREBO interatomic potential are the primary tools used.
4:Experimental Procedures and Operational Workflow:
Structures are relaxed to equilibrium states using MD, and compliance and stiffness coefficients are calculated. Analytical methods are then used to derive engineering elastic coefficients.
5:Data Analysis Methods:
The variability of Young’s modulus, Poisson’s ratio, and shear modulus is analyzed using analytical equations derived from the compliance coefficients.
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