Deformation Behavior of Three-Dimensional Carbon Structures Under Hydrostatic Compression

The paper presents the results of numerical simulation aimed at studying the deformation behavior of carbon structures containing carbon atoms with various coordination numbers and, consequently, various electronic configurations and properties. Namely, the method of molecular dynamics was used to s...

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Bibliographic Details
Published in:Journal of structural chemistry 2018-07, Vol.59 (4), p.884-890
Main Authors: Baimova, J. A., Rysaeva, L. Kh
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Carbon
Chemistry
Chemistry and Materials Science
Computer simulation
Coordination numbers
Deformation
Diamond-like carbon
Diamonds
Dynamic structural analysis
Graphene
Hydrostatic compression
Inorganic Chemistry
Mechanical properties
Molecular
Molecular dynamics
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
Stress-strain curves
Stress-strain relationships
Van der Waals forces
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Summary:The paper presents the results of numerical simulation aimed at studying the deformation behavior of carbon structures containing carbon atoms with various coordination numbers and, consequently, various electronic configurations and properties. Namely, the method of molecular dynamics was used to study the deformation behavior of two different structures of crumpled graphene ( sp 2 -material formed by graphene flakes bonded by Van der Waals forces) and carbon diamond-like phases (rigid sp 3 -structures) under hydrostatic compression. Stress-strain curves have been obtained, structural features have been shown to affect mechanical properties of three-dimensional carbon structures.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476618040200