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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

On the mechanical properties of protomene: A theoretical investigation

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Author(s):
Oliveira, Eliezer F. [1, 2] ; Autreto, Pedro A. S. [3, 1] ; Woellner, Cristiano F. [1, 2, 4] ; Galvao, Douglas S. [1, 2]
Total Authors: 4
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
Total Affiliations: 4
Document type: Journal article
Source: COMPUTATIONAL MATERIALS SCIENCE; v. 161, p. 190-198, APR 15 2019.
Web of Science Citations: 0
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: 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
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: 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