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Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet

یکشنبه, 11 آذر 1397 ساعت 10:59
خواندن 135 دفعه

In this paper, the mechanical properties of two-dimensional structures of gamma graphyne and analogous system of BN sheet (BN-yne) and also the graphyne-like BN sheet, such as In-plane stiffness, Bulk and Shear moduli and Poisson׳s ratio were studied. Also, elastic constants of three aforementioned nanosheets were investigated utilizing the Energy–Strain relationship. All the calculations were performed based on density functional theory (DFT) within the generalized gradient approximation (GGA) framework and the obtained results indicated that the magnitudes of stiffness, Bulk and Shear moduli of pure graphyne were higher than that of the other two structures. The observations, considering the electron density of atoms, showed that stiffness increased as the atomic bonds got stronger. Calculation of Poisson׳s ratio showed that BN-yne had the maximum value.

 

Ref: https://www.sciencedirect.com/science/article/pii/S0038109815000484

 

 

 

 

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