On the elastic and fracture properties of perfect and defective delta- graphynes: A molecular dynamics investigation

S Rouhi, JOURNAL OF ALLOYS AND COMPOUNDS, 713, 1-9 (2017).

DOI: 10.1016/j.jallcom.2017.04.175

Molecular dynamics simulations are used to study the mechanical properties of a new kind of graphyne, named as delta-graphyne. For this purpose, the unidirectional loading are applied on the armchair and zigzag delta-graphynes. It is observed that the fracture properties of armchair delta-graphyens, including fracture stress and fracture strain, are larger than those of zigzag delta-graphynes. Investigating the effect of dimension on the stress-strain curves of armchair and zigzag delta-graphynes, it is seen that the larger nanosheets have smaller fracture stresses and fracture strains. It is indicated that the fracture of the delta-graphyne happens at several steps. Besides, the effects of temperature and vacancy defect on the mechanical properties of the delta-graphynes are investigated. It is represented that the influence of the temperature on the elastic modulus of armchair and zigzag delta-graphynes are almost the same. Additionally, the vacancy defect leads to significant deterioration of the mechanical proeprties of delta-graphynes. (C) 2017 Elsevier B.V. All rights reserved.

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