Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

Author(s)

Pereira Junior, Marcelo L. ^[1] ; Ribeiro Junior, Luiz A. ^[1] ; Brandao, Wjefferson H. S. ^[2] ; Aguiar, Acrisio L. ^[2] ; Galvao, Douglas S. ^[3] ; de Sousa, Jose M. ^{[4, 5]}

Affiliation

^[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF - Brazil

^[2] Univ Fed Piaui, Dept Phys, Teresina, Piaui - Brazil

^[3] Univ Estadual Campinas, Appl Phys Dept, Campinas, SP - Brazil

^[4] Univ Estadual Campinas, Ctr Comp Engn & Sci, Campinas, SP - Brazil

^[5] Fed Inst Educ Sci & Technol Piaui, Sao Raimundo Nonato, Piaui - Brazil

• Document type: Journal article
• Source: ChemPhysChem; v. 21, n. 17 AUG 2020.
• Web of Science Citations: 0

Abstract

Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of 5-8-5 carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the thermal effects on the mechanical properties of PopG membranes using fully-atomistic reactive (ReaxFF) molecular dynamics simulations. Our results showed that PopG presents very distinct fracture mechanisms depending on the temperature and direction of the applied stretching. The main fracture dynamics trends are temperature independent and exhibit an abrupt rupture followed by fast crack propagation. The reason for this anisotropy is due to the fact that y-direction stretching leads to a deformation in the shape of the rings that cause the breaking of bonds in the pentagon-octagon and pentagon-pentagon ring connections, which is not observed for the x-direction. PopG is less stiff than graphene membranes, but the Young's modulus value is only 15 % smaller. (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