On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation

Author(s)

Oliveira, Eliezer Fernando ^{[1, 2]} ; da Silva Autreto, Pedro Alves ^{[3, 2]} ; Woellner, Cristiano Francisco ^{[1, 2, 4]} ; Galvao, Douglas Soares ^{[1, 2]}

Affiliation

^[1] Univ Campinas UNICAMP, CCES, Campinas, SP - Brazil

^[2] Univ Campinas UNICAMP, Gleb Wataghin Inst Phys, Grp Organ Solids & New Mat GSONM, Campinas, SP - Brazil

^[3] Fed Univ ABC UFABC, Ctr Nat Human Sci, Santo Andre, SP - Brazil

^[4] Fed Univ Parana UFPR, Phys Dept, Curitiba, PR - Brazil

• Document type: Journal article
• Source: Carbon; v. 139, p. 782-788, NOV 2018.
• Web of Science Citations: 4

Abstract

We have investigated through fully atomistic reactive molecular dynamics and density functional theory simulations, the mechanical properties and fracture dynamics of single-ringed novamene (1R-novamene), a new 3D carbon allotrope structure recently proposed. Our results showed that 1R-novamene is an anisotropic structure with relation to tensile deformation. Although 1R-novamente shares some mechanical features with other carbon allotropes, it also exhibits distinct ones, such as, extensive structural reconstructions. 1R-novamene presents ultimate strength (similar to 100 GPa) values lower than other carbon allotropes, but it has the highest ultimate strain along the z-direction (similar to 22.5%). Although the Young's modulus (similar to 600 GPa) and ultimate strength values are smaller than for other carbon allotropes, they still outperform other materials, such as for example silicon, steel or titanium alloys. With relation to the fracture dynamics, 1R-novamene is again anisotropic with the fracture/crack propagation originating from deformed heptagons and pentagons for x and y directions and broken sp(3) bonds connecting structural planes. Another interesting feature is the formation of multiple and long carbon linear chains in the final fracture stages. (C) 2018 Elsevier Ltd. All rights reserved. (AU)

• FAPESP's process: 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures
• Grantee: Cristiano Francisco Woellner
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures
• Grantee: Eliezer Fernando de Oliveira
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• 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