Journal of Nanoparticle Research

, Volume 11, Issue 3, pp 581–588

An investigation into the mechanical properties of silicon nanoparticles using molecular dynamics simulations with parallel computing

Authors

  • Kuan-Chuan Fang
    • Department of Mechanical EngineeringNational Cheng Kung University
    • Department of Mechanical EngineeringNational Cheng Kung University
    • College of Science and EngineeringFo Guang University
  • Shin-Pon Ju
    • Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and NanotechnologyNational Sun Yat-Sen University
Research Paper

DOI: 10.1007/s11051-008-9396-x

Cite this article as:
Fang, K., Weng, C. & Ju, S. J Nanopart Res (2009) 11: 581. doi:10.1007/s11051-008-9396-x

Abstract

This study investigates the mechanical properties of cubic silicon nanoparticles with side lengths ranging from 2.7 to 16.3 nm using molecular dynamics (MD) simulation with parallel computing technique. The results reveal that the surface energy of the particles increases significantly as the particle size decreases. Furthermore, having passed the point of maximum compressive load, the phase transformation region of the particles gradually transfers from the core to the surface. The small volume of the current nanoparticles suppresses the nucleation of dislocations, and as a result, the maximum strength and Young’s modulus values of all but the smallest of the current nanoparticles are greater than the corresponding values in bulk silicon. Finally, it is found that the silicon nanoparticles with a side length of 10.86 nm exhibit the greatest maximum strength (24 GPa). In nanoparticles with shorter side lengths, the maximum strength decreases significantly as the volume of the nanoparticle is reduced.

Keywords

Mechanical properties Silicon nanoparticles Molecular Dynamics (MD) simulation Parallel computing technique Theory

Copyright information

© Springer Science+Business Media B.V. 2008