Journal of Materials Research


Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals and nanowires

Seunghwa Ryua1 c1 and Wei Caia2

a1 Department of Physics, Stanford University, Stanford, California 94305

a2 Department of Mechanical Engineering, Stanford University, Stanford, California 94305


The growth kinetics of Si bulk crystals and nanowires (NWs) in contact with Au–Si liquids is studied by molecular dynamics simulations using an empirical potential fitted to the Au–Si binary phase diagram. The growth speed v is predicted as a function of Si concentration xSi in the Au–Si liquid at temperature T = 1100 K and as a function of T at xSi = 75%. For both bulk crystals and NWs, the {111} surface grows by the nucleation and expansion of a single two-dimensional island at small supersaturations, whereas the {110} surface grows simultaneously at multiple sites. The top surfaces of the NWs are found to be curved near the edges. The difference in the growth velocity between NWs and bulk crystals can be explained by the shift of the liquidus curve for NWs. For both bulk crystals and NWs, the growth speed diminishes in the low temperature limit because of reduced diffusivity.

(Received February 07 2011)

(Accepted April 27 2011)

Key Words:

  • Nucleation and growth;
  • Simulation;
  • Nanostructure