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

Autor(es)

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]}

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: MRS ADVANCES; v. 3, n. 1-2, p. 67-72, 2018.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/00023-9 - Simulação e Modelagem de Nanoestruturas e Materiais Nanoestruturados
• Beneficiário: Alexandre Fontes da Fonseca
• Modalidade de apoio: Auxílio à Pesquisa - Regular