Mechanical Properties of Two-Dimensional sp 2 -Carbon Nanomaterials
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Mechanical Properties of Two-Dimensional sp2-Carbon Nanomaterials R. I. Babichevaa,*, S. V. Dmitrievb, c, E. A. Korznikovab, d, and K. Zhoua, e a Environmental
Process Modeling Centre, Nanyang Environment & Water Research Institute, Nanyang Technological University, 1 Cleantech Loop, CleanTech One, Singapore, 637141 Singapore b Institute of Metal Superplasticity Problems, Russian Academy of Sciences, Ufa, 450001 Russia c National Research Tomsk State University, Tomsk, 634050 Russia d Ufa State Aviation Technical University, Ufa, 410008 Russia e School of Mechanical and Aerospace Engineering, Nanyang Technological University Singapore, Singapore, 639798 Singapore * e-mail: [email protected] Received January 9, 2019; revised February 8, 2019; accepted February 8, 2019
Abstract—Graphene is a two-dimensional crystal in which sp2-hybridized carbon atoms have valence bonds with three neighbors. Theoretically, other two-dimensional carbon structures were predicted, in which each carbon atom has valence bonds with three neighbors. In this paper, the molecular dynamics method is used to analyze the mechanical properties and structural transformations of such materials under uniaxial and biaxial stretching. The dependences of the tensile membrane forces on the applied tensile strain are constructed, the limiting values of the membrane forces and strains are determined. The three structures studied differ in their density, and it could be expected that the strength of the structures should decrease with decreasing density. However, it turned out that such a correlation did not manifest itself in all cases: a less dense structure may turn out to be stronger due to the fact that all interatomic bonds in it turn out to be loaded more uniformly. The results can be useful in analyzing the potentialities of application of sp2-carbon membranes in various technologies. DOI: 10.1134/S1063776119070021
graphene [38], by causing elastic deformations is widely studied. This method is relatively simple to implement, makes it possible to continuously change various characteristics of materials, and if the deformation of a certain sign leads to a decrease in the desired properties, then changing the sign of deformation will certainly lead to their increase. To successfully use elastic deformation as a method of modifying the properties of materials, it is necessary to know the limits of their elastic deformation. For graphene, this problem was solved in a number of experimental and theoretical studies [39–44]. In this paper, in addition to graphene, two other two-dimensional sp2 polymorphs of carbon are considered. The membrane forces are calculated as functions of uniaxial or biaxial tensile strain, and structural transformations occurring under the effect of strain are studied.
1. INTRODUCTION Carbon, an element of the fourth group of the periodic table, is capable of forming an enormous number of polymorphic structures, including two-dimensional, in which all or some of the atoms have sp2 hybridization and others hav
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