Equilibrium structures of carbon diamond-like clusters and their elastic properties
- Authors: Lisovenko D.S.1, Baimova Y.A.2,3, Rysaeva L.K.2, Gorodtsov V.A.1, Dmitriev S.V.2,4
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Affiliations:
- Institute for Problems in Mechanics
- Institute for Metal Superplasticity Problems
- Institute of Metal Physics, Ural Branch
- National Research Tomsk State University
- Issue: Vol 59, No 4 (2017)
- Pages: 820-828
- Section: Atomic Clusters
- URL: https://journals.rcsi.science/1063-7834/article/view/200102
- DOI: https://doi.org/10.1134/S106378341704014X
- ID: 200102
Cite item
Abstract
Three-dimensional carbon diamond-like phases consisting of sp3-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.
About the authors
D. S. Lisovenko
Institute for Problems in Mechanics
Author for correspondence.
Email: lisovenk@ipmnet.ru
Russian Federation, Moscow, 119526
Yu. A. Baimova
Institute for Metal Superplasticity Problems; Institute of Metal Physics, Ural Branch
Email: lisovenk@ipmnet.ru
Russian Federation, Ufa, Bashkortostan, 450001; Yekaterinburg, 620990
L. Kh. Rysaeva
Institute for Metal Superplasticity Problems
Email: lisovenk@ipmnet.ru
Russian Federation, Ufa, Bashkortostan, 450001
V. A. Gorodtsov
Institute for Problems in Mechanics
Email: lisovenk@ipmnet.ru
Russian Federation, Moscow, 119526
S. V. Dmitriev
Institute for Metal Superplasticity Problems; National Research Tomsk State University
Email: lisovenk@ipmnet.ru
Russian Federation, Ufa, Bashkortostan, 450001; Tomsk, 634050
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