Banca de DEFESA: Weverson Lucas Aguiar de Paula Silva
Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.STUDENT : Weverson Lucas Aguiar de Paula Silva
DATE: 28/05/2024
TIME: 14:00
LOCAL: Remota - Via MS Teams
TITLE:
KEY WORDS:
Pentagraphyne, Mechanical Properties, Thermal Properties, Molecular Dynamics, ReaxFF.
PAGES: 68
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUBÁREA: Física da Matéria Condensada
SPECIALTY: Propriedades Mecânicas e Acústicas da Matéria Condensada
SUMMARY:
Carbon exhibits a variety of allotropes in different physical states, benefiting from its chemical valence capacity to generate a wide range of structures. A new twodimensional carbon allotrope, pentagraphene (PG-yne), was recently introduced in a theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic bonds between sp2 and sp3 hybridized carbon atoms. In the same study, it is predicted that pentagraphyne is capable of withstanding temperatures as high as 1000 K, and bandgap of 1.0 eV. Although its electronic and structural properties have been reported in the literature, its mechanical properties have not yet been studied, both in its monolayer form and in nanotubes, covering different chiralities and diameters, and this work aims to fill this gap in the literature. Accordingly, fully atomistic reactive molecular dynamics simulations were conducted using the ReaxFF (Reactive Force Field) potential for this study. In this perspective, the results indicate that the Young's modulus of PG-ene monolayers is approximately 51 GPa at room temperature, while for nanotubes, regardless of their chirality, it is around 45 GPa. Furthermore, it was observed that PG-ene-based systems exhibit an extensive and relatively flat plastic region before reaching the point of total fracture (critical strain), both for uniand bidimensional cases. Regarding thermal properties, a melting point at approximately 3600 K was identified, accompanied by a phase transition around 1100 K.
COMMITTEE MEMBERS:
Presidente - 1308628 - MARCELO LOPES PEREIRA JUNIOR
Externo ao Programa - 2224741 - LUIZ ANTONIO RIBEIRO JUNIOR - UnBExterno à Instituição - GESIEL GOMES SILVA - IFG