Numerical study of changes in the mechanical and thermal property of porous silicon sample with increasing initial temperature: A molecular dynamics approach

Abstract

The mechanical and thermal properties of porous silicon samples were examined in this investigation in relation to their initial temperature (Temp). The molecular dynamics (MD) numerical simulation method was employed to analyze the results, and LAMMPS software was used to model the porous sample. The simulations conducted in the present study predicted the physical equilibrium of porous silicon samples that were modeled. The research results indicate that the ultimate strength and Young's modulus of porous structures decreased from 26.559 and 52.484 GPa to 25.830 and 52.304 GPa as the Temp increased from 300 to 500 K. The results indicate that the toughness decreased from 10.788 eV/ų to 10.195 eV/ų as the initial Temp increased to 500 K. Additionally, MSD and diffusion coefficient of porous silicon sample increased from 3.88 nm² and 27.86 nm²/ns to 8.67 nm2 and 75.56 nm²/ns when the Temp increased from 300 K to 500 K. As the Temp increases to 500 K, the COM increases from 0.236 to 0.41 Å. The total energy of system decreases to −29,259.648 eV when the initial Temp of the porous silicon sample increases to 500 K. Changes in the atomic-scale dynamics and the structural properties of porous silicon network were responsible for this tendency. This study's novelty lies in its focus on the unknown relationship between Temp and porous silicon performance. The results of this study indicate that the Temp had a significant effect on the mechanical and thermal properties of porous silicon samples. These findings are necessary to advance the practical use of porous silicon in various technological fields, especially in Temp-sensitive applications, where understanding its behavior under different thermal conditions is very important.