Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

Autor(es)

Woellner, Cristiano F. ^{[1, 2]} ; Botari, Tiago ^[2] ; Perim, Eric ^[2] ; Galvao, Douglas S. ^{[1, 2]}

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Ctr Computat Engn & Sci, Campinas, SP - Brazil

^[2] Univ Estadual Campinas, Dept Appl Phys, BR-13083859 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: MRS ADVANCES; v. 3, n. 8-9, p. 448-453, 2018.
• Citações Web of Science: 1

Resumo

Schwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. Our results also show they exhibit remarkable resilience under mechanical compression. They can be reduced to half of their original size before structural failure (fracture) occurs. (AU)

• Processo FAPESP: 14/24547-1 - Investigação teórica de propriedades de crescimento e fratura de nanoestruturas baseadas em grafeno
• Beneficiário: Cristiano Francisco Woellner
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• 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