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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.)

Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

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Author(s):
de Sousa, J. M. [1, 2] ; Aguiar, A. L. [1] ; Girao, E. C. [1] ; Fonseca, Alexandre F. [2] ; Sousa Filho, A. G. [3] ; Galvao, Douglas S. [4, 2]
Total Authors: 6
Affiliation:
[1] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, PI - Brazil
[2] Univ Campinas UNICAMP, Inst Phys Gleb Wataghin, Appl Phys Dept, BR-13083859 Campinas, SP - Brazil
[3] Univ Fed Ceara, Dept Fis, BR-60445900 Fortaleza, Ceara - Brazil
[4] Univ Estadual Campinas, Ctr Computat Engn & Sci, Campinas, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: MRS ADVANCES; v. 3, n. 1-2, p. 67-72, 2018.
Web of Science Citations: 0
Abstract

Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent defamations happened to the PG membrane up to the mechanical failure or fracture. (AU)

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: 16/00023-9 - Modeling and Simulation of Nanostructures and Nanostructured Materials
Grantee:Alexandre Fontes da Fonseca
Support type: Regular Research Grants