n the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics stud

Autor(es)

Pereira Junior, M. L. ^[1] ; da Cunha, W. F. ^[2] ; de Sousa Junior, R. T. ^[1] ; Nze, G. D. Amvame ^[1] ; Galvao, D. S. ^{[3, 4]} ; Ribeiro Junior, L. A. ^[2]

Afiliação do(s) autor(es)

^[1] Univ Brasilia, Dept Elect Engn, BR-70919970 Brasilia, DF - Brazil

^[2] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF - Brazil

^[3] Univ Estadual Campinas, Appl Phys Dept, Campinas, SP - Brazil

^[4] Univ Estadual Campinas, Ctr Comp Engn & Sci, Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: NANOSCALE; v. 14, n. 8, p. 3200-3211, FEB 24 2022.
• Citações Web of Science: 0

Resumo

Recently, a new two-dimensional carbon allotrope named biphenylene network (BPN) was experimentally realized. The BPN structure consists of four-, six-, and eight-membered rings of sp(2)-hybridized carbon atoms. In this work, we carried out fully-atomistic reactive (ReaxFF) molecular dynamics simulations to study the mechanical properties and fracture patterns of non-defective and defective (nanocracks) BPN. Results show that, under uniaxial tensile loading, BPN is converted into four distinct morphologies before fracture starts. This conversion process is dependent on the stretching direction. Some of the formed structures contain mainly eight-membered rings, which have different shapes in each morphology. In one of them, a graphitization process occurs before the complete fracture. Importantly, in the presence of nanocracks, no new morphologies are formed. BPN exhibits a distinct fracture process when contrasted to graphene. After the critical strain threshold, the graphene transitions from an elastic to a brittle regime, while BPN can exhibit different inelastic stages. These stages are associated with the appearance of new morphologies. However, BPN shares some of the exceptional graphene properties. BPN Young's modulus and melting point are comparable to graphene, about 1019.4 GPa and 4024 K, respectively. (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