Prediction of mechanical properties for hexagonal boron nitride nanosheets using molecular mechanics model

2017 ◽  
Vol 123 (4) ◽  
Author(s):  
Toshiaki Natsuki ◽  
Jun Natsuki
Keyword(s):  
Mechanical Properties ◽  
Boron Nitride ◽  
Molecular Mechanics ◽  
Hexagonal Boron Nitride ◽  
Boron Nitride Nanosheets ◽  
Mechanics Model ◽  
Molecular Mechanics Model ◽  
Prediction Of Mechanical Properties

An Analytical Molecular Mechanics Model for Elastic Properties of Graphyne-n

2015 ◽  
Vol 82 (9) ◽  
Author(s):  
Juan Hou ◽  
Zhengnan Yin ◽  
Yingyan Zhang ◽  
Tienchong Chang
Keyword(s):  
Mechanical Properties ◽  
Molecular Mechanics ◽  
Elastic Properties ◽  
Poisson’S Ratio ◽  
Building Materials ◽  
Scaling Law ◽  
Poisson's Ratio ◽  
Atomic Structures ◽  
Mechanics Model ◽  
Molecular Mechanics Model

Graphynes, a new family of carbon allotropes, exhibit superior mechanical properties depending on their atomic structures and have been proposed as a promising building materials for nanodevices. Accurate modeling and clearer understanding of their mechanical properties are essential to the future applications of graphynes. In this paper, an analytical molecular mechanics model is proposed for relating the elastic properties of graphynes to their atomic structures directly. The closed-form expressions for the in-plane stiffness and Poisson's ratio of graphyne-n are obtained for small strains. It is shown that the in-plane stiffness is a decreasing function whereas Poisson's ratio is an increasing function of the number of acetylenic linkages between two adjacent hexagons in graphyne-n. The present analytical results enable direct linkages between mechanical properties and lattice structures of graphynes; thereby, providing useful guidelines in designing graphyne configurations to suit their potential applications. Based on an effective bond density analysis, a scaling law is also established for the in-plane stiffness of graphyne-n which may have implications for their other mechanical properties.

The Prediction of Mechanical Properties of Graphene by Molecular Mechanics and Structural Mechanics Method

2012 ◽  
Vol 583 ◽  
pp. 403-407 ◽  
Author(s):  
Yuan Zheng Cheng ◽  
Guang Yu Shi
Keyword(s):  
Mechanical Properties ◽  
Molecular Mechanics ◽  
Poisson Ratio ◽  
Structural Mechanics ◽  
Monolayer Graphene ◽  
Mechanical Parameters ◽  
Structural Members ◽  
Basic Cell ◽  
Mechanics Model ◽  
Prediction Of Mechanical Properties

Based on a new molecular structural mechanics model, the effective in-plane mechanical properties of monolayer graphene sheet is analytically analyzed in this paper. The energy equivalence between the basic cell of the atomic structure of graphene and the corresponding basic cell, defined in the homogenization of periodic cellular media, of its equivalent periodic framed structure is used to determine the mechanical properties of the equivalent structural members representing the C-C bonds of graphene. The resulting relationship between the mechanical parameters of the equivalent structural members and the force constants defined in molecular mechanics are different from those used in other molecular structural mechanics models. And these mechanical parameters yield more accurate effective mechanical properties of graphene, especially the Poisson ratio, than the existing molecular structural mechanics models.

Mechanical properties of hexagonal boron nitride monolayers: Finite element and analytical predictions

2020 ◽  
Vol 234 (20) ◽  
pp. 4126-4135
Author(s):  
SK Georgantzinos ◽  
K Kariotis ◽  
GI Giannopoulos ◽  
NK Anifantis
Keyword(s):  
Mechanical Properties ◽  
Finite Element ◽  
Boron Nitride ◽  
Mechanical Response ◽  
Hexagonal Boron Nitride ◽  
Element Analysis ◽  
Mechanics Model ◽  
Element Approach ◽  
Static Equation ◽  
Global Stiffness Matrix

The mechanical response of two-dimensional nanostructures may be significantly affected by their size. In this work, a molecular structural mechanics model is developed and is implemented in order to predict the nanomechanical behavior and calculate the corresponding elastic properties of hexagonal boron nitride sheets and describe their size-dependence. The finite element approach utilizes appropriate spring-like elements for the modeling of interactions between atoms within the hexagonal boron nitride structure, the stiffness constants of which are obtained by the molecular mechanics theory. Adopting conventional finite element techniques, the global stiffness matrix of the structure of a desired sheet size can be assembled. Applying appropriate boundary conditions, the governing equilibrium static equation can be solved and the elastic mechanical properties as Young’s modulus, shear modulus, and Poisson’s ratio of the structure can be calculated. Fitting the results of the mechanical properties calculated by the finite element analysis, analytical–empirical equations are proposed for their direct prediction for an hexagonal boron nitride sheet having the size parameters of the structure as independent variables.

scholarly journals The Young's moduli of three types of carbon allotropes: a molecular mechanics model and a finite-element method

2016 ◽  
Vol 472 (2186) ◽  
pp. 20150628 ◽  
Author(s):  
Bo Zou ◽  
Jianxiang Shen ◽  
Peishi Yu ◽  
Junhua Zhao
Keyword(s):  
Mechanical Properties ◽  
Finite Element ◽  
Molecular Mechanics ◽  
Explicit Solutions ◽  
Carbon Allotropes ◽  
Young’S Moduli ◽  
Mechanics Model ◽  
Finite Element Calculations ◽  
Molecular Mechanics Model ◽  
Close Form

The close-form expressions of the Young's moduli and the fracture stresses of cyclicgraphene, graphyne and supergraphene along their armchair and zigzag directions are derived based on a molecular mechanics model. Checking against present finite-element calculations of their Young's moduli shows that the explicit solutions are reasonable. The obtained analytical solutions should be of great help for understanding the mechanical properties of the graphene-like materials.

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