Influence of aluminum doping on the mechanical properties of bilayer silicene

Authors

DOI:

https://doi.org/10.5902/2179460X87036

Keywords:

Bilayer silicene, Doping, Aluminum, Molecular dynamics, Mechanical properties

Abstract

Silicene, a two-dimensional material with potential applications in future technologies, has garnered significant interest in the past decade. Recent attention has focused on modifying silicene's electronic and magnetic properties through adatom adsorption or substitutional doping. While the magnetic, electronic, and optical properties of doped silicene have been extensively studied, a noticeable gap exists in the literature concerning its mechanical properties. In this context, this study addresses this gap by exploring the mechanical characteristics of bilayer silicene doped with aluminum by employing molecular dynamics simulations. The influence of Al concentration on the material’s mechanical response is assessed by tensile tests performed at a strain rate of 1010 s-1. The findings reveal a monotonically decreasing strength with Al concentration in both loading directions, zigzag and armchair. The deformation initiates with the rupture of Si-Al bonds, ultimately leading to a brittle fracture.

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Author Biographies

Bryan Angel Leite dos Santos, Universidade do Estado do Rio de Janeiro

Mechanical Engineering Student 

Alexandre Melhorance Barboza, Universidade do Estado do Rio de Janeiro

Mechanical engineer with academic distinction Magna Laude and PhD in computational modeling (direct doctorate) from the State University of Rio do Janeiro (UERJ). He has knowledge in the area of molecular dynamics directed to nanocrystalline and two-dimensional materials, working mainly in the study of deformation mechanisms and thermomechanical properties using atomistic simulations with the LAMMPS code.

Luis César Rodríguez Aliaga, Universidade do Estado do Rio de Janeiro

Holds a degree in Computer Science and Informatics from the Manuel Gonzales Prada Technological Institute (1995), a degree in Physics from the National University of Trujillo - Peru (1999), a master's degree in Physics from the Federal University of São Carlos (2003), and a Ph.D. in Materials Science and Engineering from the Federal University of São Carlos (2007). Has experience in the area of ceramic physics with an emphasis on superconductors, in Materials Engineering and Metallurgy, with an emphasis on Amorphous and Nanocrystalline Materials, working mainly on the following topics: Metallic glasses, amorphization criteria, crystallization as well as in nuclear fuel burning physics, fission products, and neutron absorbers, Technological development of advanced metastable alloys, and molecular dynamics simulation.

Ivan Napoleão Bastos, Universidade do Estado do Rio de Janeiro

Graduated in Metallurgical Engineering from the Federal University of Rio de Janeiro (1991), Master's in Metallurgical and Materials Engineering from the Federal University of Rio de Janeiro (1994), and Ph.D. in Metallurgical and Materials Engineering from the Federal University of Rio de Janeiro (1999). Postdoctoral fellow at the Institut National Polytechnique de Grenoble - France. Full Professor at the State University of Rio de Janeiro. CNPq productivity researcher since 2008. Experience in Materials and Metallurgical Engineering, with emphasis on corrosion, mainly working on the following topics: corrosion, stainless steel, electrochemical techniques applied to corrosion, corrosion under mechanical stress. 

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Published

2024-11-04

How to Cite

Santos, B. A. L. dos, Barboza, A. M., Aliaga, L. C. R., & Bastos, I. N. (2024). Influence of aluminum doping on the mechanical properties of bilayer silicene. Ciência E Natura, 46(esp. 1), e87036. https://doi.org/10.5902/2179460X87036

Issue

Vol. 46 No. esp. 1 (2024): ERMAC e ENMC

Section

I Brazilian Symposium on Advanced Oxidative Processes

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