Banca de QUALIFICAÇÃO: RAPHAEL BENJAMIM DE OLIVEIRA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : RAPHAEL BENJAMIM DE OLIVEIRA
DATE: 15/08/2024
TIME: 16:30
LOCAL: Plataforma Google Meet
TITLE:

Influence of strain on the mechanical, electronic, and adsorption properties of nanostructures

KEY WORDS:

Mechanical properties, electronic properties, Grand Canonical Monte Carlo, Molecular Dynamics, Density Functional Theory, Bidimensional materials

PAGES: 20
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Two-dimensional nanostructures composed of atoms (of carbon or other chemical elements) are of growing interest in science due to their exceptional mechanical, electronic, and thermal properties. As theoretical and experimental studies have advanced, analyzing how such properties can be manipulated, especially by applying a strain, has become necessary. 

Our work is focused on analyzing how deformation, whether uniaxial or biaxial, affects some properties of nanostructured materials. We study both materials consisting of a single type of atom, such as graphene, α-graphyne, β-graphyne, and γ-graphyne, as well as materials consisting of two or more atoms, such as boron nitride and sheets composed of carbon, boron and nitrogen. These analyses are done through computational physics simulations. In the simulations focused on mechanical properties, we use both classical methods (molecular dynamics) and quantum methods (Density Functional Theory). In the study of electronic properties, we used Density Functional Theory (DFT). When studying the adsorption of gases, we used Monte Carlo simulations in the Grand canonical ensemble. In this document, we present the results obtained so far, as well as perspectives of future calculations, which we intend to carry out until the end of the doctorate.

COMMITTEE MEMBERS:
Externo à Instituição - CRISTIANO FRANCISCO WOELLNER
Interno - 1060742 - EDIMILSON FÉLIX DA SILVA
Presidente - 2411793 - LEONARDO DANTAS MACHADO