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

Autor(es)

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

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Carbon; v. 139, p. 782-788, NOV 2018.
• Citações Web of Science: 2

Resumo

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)

• Processo FAPESP: 16/18499-0 - Investigação de propriedades estruturais, mecânicas e funcionais de nanoestruturas de carbono
• Beneficiário: Eliezer Fernando de Oliveira
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 14/24547-1 - Investigação teórica de propriedades de crescimento e fratura de nanoestruturas baseadas em grafeno
• Beneficiário: Cristiano Francisco Woellner
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado