On the mechanical properties of protomene: A theoretical investigation

Author(s)

Oliveira, Eliezer F. ^{[1, 2]} ; Autreto, Pedro A. S. ^{[3, 1]} ; Woellner, Cristiano F. ^{[1, 2, 4]} ; Galvao, Douglas S. ^{[1, 2]}

Affiliation

^[1] Univ Estadual Campinas, UNICAMP, Gleb Wataghin Inst Phys, Grp Organ Solids & New Mat GSONM, Campinas, SP - Brazil

^[2] Univ Estadual Campinas, UNICAMP, CCES, Campinas, SP - Brazil

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

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

• Document type: Journal article
• Source: COMPUTATIONAL MATERIALS SCIENCE; v. 161, p. 190-198, APR 15 2019.
• Web of Science Citations: 2

Abstract

We report a detailed study through fully atomistic molecular dynamics simulations and DFT calculations on the mechanical properties of protomene. Protomene is a new carbon allotrope composed of a mixture of sp(2) and sp(3) hybridized states. Our results indicate that protomene presents an anisotropic behavior about tensile deformations. At room temperature, protomene presents an ultimate strength of similar to 100 GPa and Young's modulus of similar to 600 GPa, lower than the same for other carbon allotropes. Despite that, protomente presents the highest ultimate strain along the z-direction (similar to 24.7%). Our results also show that stretching the protomene along the z-direction or heating it can induce a semiconductor-metallic phase transition, due to a high amount of sp(3) bonds that are converted to sp(2) ones. (AU)

• FAPESP's process: 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures
• Grantee: Eliezer Fernando de Oliveira
• Support type: Scholarships in Brazil - Post-Doctorate
• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures
• Grantee: Cristiano Francisco Woellner
• Support type: Scholarships in Brazil - Post-Doctorate