Date: 22 Jan 2012

Computer Simulation of Diffusion and Reaction in Metallic Nanoparticles

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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.