Chapter

New Frontiers of Nanoparticles and Nanocomposite Materials

Volume 4 of the series Advanced Structured Materials pp 31-59

Date:

Computer Simulation of Diffusion and Reaction in Metallic Nanoparticles

  • A. V. EvteevAffiliated withUniversity Centre for Mass and Thermal Transport in Engineering Materials, Priority Research Centre for Geotechnical and Materials Modelling, School of Engineering, The University of Newcastle Email author 
  • , E. V. LevchenkoAffiliated withUniversity Centre for Mass and Thermal Transport in Engineering Materials, Priority Research Centre for Geotechnical and Materials Modelling, School of Engineering, The University of Newcastle
  • , I. V. BelovaAffiliated withUniversity Centre for Mass and Thermal Transport in Engineering Materials, Priority Research Centre for Geotechnical and Materials Modelling, School of Engineering, The University of Newcastle
  • , G. E. MurchAffiliated withUniversity Centre for Mass and Thermal Transport in Engineering Materials, Priority Research Centre for Geotechnical and Materials Modelling, School of Engineering, The University of Newcastle

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Abstract

In this chapter, we review the understanding that has been gained by the simulation methods of kinetic Monte Carlo and molecular dynamics of solid state diffusion in nanoparticles. We discuss the simulation of the formation and subsequent shrinkage by diffusion of hollow nanoparticles, the formation by diffusion of segregated bi-metallic nanoparticles and the diffusion with reaction to form intermetallic nanoparticles.