Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons

Author(s)

Damasceno, Daniela A. ^{[1, 2]} ; Rajapakse, R. K. N. D. Nimal ^{[1, 3]} ; Mesquita, Euclides ^{[4, 5]}

Affiliation

^[1] Simon Fraser Univ, Sch Engn Sci, Burnaby, BC V5A 1S6 - Canada

^[2] Univ Sao Paulo, Inst Phys, Dept Mat Phys & Mech, Grp SAMPA, Ed Van de Graaff Ed 10, Rua Matao, Travessa R, 187, BR-05508090 Sao Paulo - Brazil

^[3] Sri Lanka Inst Informat Technol, Dept Civil Engn, Malabe 10115 - Sri Lanka

^[4] Univ Estadual Campinas, Dept Computat Mech, 200 Cidade Univ, BR-13083860 Campinas, SP - Brazil

^[5] Univ Estadual Campinas, Ctr Computat Engn & Sci CCES, 200 Cidade Univ, BR-13083860 Campinas, SP - Brazil

• Document type: Journal article
• Source: NANOMATERIALS; v. 10, n. 7 JUL 2020.
• Web of Science Citations: 2

Abstract

Cove-edged graphene nanoribbons (CGNR) are a class of nanoribbons with asymmetric edges composed of alternating hexagons and have remarkable electronic properties. Although CGNRs have attractive size-dependent electronic properties their mechanical properties have not been well understood. In practical applications, the mechanical properties such as tensile strength, ductility and fracture toughness play an important role, especially during device fabrication and operation. This work aims to fill a gap in the understanding of the mechanical behaviour of CGNRs by studying the edge and size effects on the mechanical response by using molecular dynamic simulations. Pristine graphene structures are rarely found in applications. Therefore, this study also examines the effects of topological defects on the mechanical behaviour of CGNR. Ductility and fracture patterns of CGNR with divacancy and topological defects are studied. The results reveal that the CGNR become stronger and slightly more ductile as the width increases in contrast to normal zigzag GNR. Furthermore, the mechanical response of defective CGNRs show complex dependency on the defect configuration and distribution, while the direction of the fracture propagation has a complex dependency on the defect configuration and position. The results also confirm the possibility of topological design of graphene to tailor properties through the manipulation of defect types, orientation, and density and defect networks. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC