Effect of Electric Field Magnitude on the Mechanical Behavior of Silicon-Doped Nanoporous Carbon Matrix by Molecular Dynamics Method

Solid materials that contain holes in their structure are generally defined as porous materials. Porosity is obtained by dividing the volume of pores by the total volume of the material. Porous materials are a new category of materials that have attracted the attention of scientists and different industries due to their special mechanical properties, such as definable strength and density. These materials have been attracted due to various applications in molecular separation, heterogeneous catalysis, absorption technology or light and electronics technology. This research aims to investigate the effects of an electric field on the mechanical properties of a silicon-doped carbon matrix with ۱۰% porosity. The mechanical properties investigated in this research include Young's modulus and ultimate strength, obtained using the molecular dynamics (MD) simulation method and LAMMPS comprehensive software. The results revealed that the ultimate strength and Young’s modulus of silicon-doped nanoporous carbon matrix converged to ۶۹.۴۰۱۴ GPa and ۲۰۰.۱۹۲GPa, respectively. In the following, the mechanical strength in simulated samples decreases with increasing the electric field magnitude. Numerically, by increasing the electric field from ۰.۲ to ۰.۵ V/Å, the ultimate strength and Young’s modulus of silicon-doped nanoporous carbon matrix decrease from ۶۵.۸۳ and ۱۹۱.۰۲۲ GPa to ۵۷.۸۱ and ۱۶۷.۱۸ GPa

Keywords:

Silicon Doping , Carbon Matrix , Molecular dynamics simulation , Young's Modulus