Equilibrium structures of carbon diamond-like clusters and their elastic properties

• Published in: Physics of the solid state Vol. 59; no. 4; pp. 820 - 828
• Main Authors: Lisovenko, D. S., Baimova, Yu. A., Rysaeva, L. Kh, Gorodtsov, V. A., Dmitriev, S. V.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-04-2017; Springer; Springer Nature B.V
• Subjects: Analysis; Anisotropy; Atomic Clusters; Bulk modulus; Diamond-like carbon; Diamonds; Dynamic structural analysis; Elastic analysis; Elastic anisotropy; Elastic properties; Fullerenes; Molecular dynamics; Phases; Physics; Physics and Astronomy; Poisson's ratio; Shear modulus; Solid State Physics
• ISSN: 1063-7834; 1090-6460
• DOI: 10.1134/S106378341704014X

Three-dimensional carbon diamond-like phases consisting of
sp
3
-hybridized atoms, obtained by linking of carcasses of fullerene-like molecules, are studied by methods of molecular dynamics modeling. For eight cubic and one hexagonal diamond-like phases on the basis of four types of fullerene-like molecules, equilibrium configurations are found and the elastic constants are calculated. The results obtained by the method of molecular dynamics are used for analytical calculations of the elastic characteristics of the diamond- like phases with the cubic and hexagonal anisotropy. It is found that, for a certain choice of the dilatation axis, three of these phases have negative Poisson’s ratio, i.e., are partial auxetics. The variability of the engineering elasticity coefficients (Young’s modulus, Poisson’s ratio, shear modulus, and bulk modulus) is analyzed.