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Atomistic and Coarse-Grained Modeling Strategies for Thin Film Nucleation and Growth on Quasicrystalline Surfaces

Published online by Cambridge University Press:  25 January 2013

James W. Evans ,
Patricia A. Thiel  and
Bariş Ünal
James W. Evans
Affiliation:
Department of Physics & Astronomy, Iowa State University, Ames, Iowa 50011, U.S.A. Ames Laboratory – USDOE, Iowa State University, Ames, Iowa 50011, U.S.A.
Patricia A. Thiel
Affiliation:
Department of Chemistry, Iowa State University, Ames, Iowa 50011, U.S.A. Ames Laboratory – USDOE, Iowa State University, Ames, Iowa 50011, U.S.A.
Bariş Ünal
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, Iowa 50011, U.S.A. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge MA 02139, U.S.A.
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Abstract

Strategies are described for modeling the kinetics of non-equilibrium film growth during deposition of metals on quasicrystalline substrates. We review previous atomistic-level lattice-gas modeling and Kinetic Monte Carlo simulation for pseudomorphic (or commensurate) submonolayer growth based on a “disordered or irregular bond-network” (DBN) of neighboring adsorption sites. We describe extensions to treat strain effects and multilayer growth, and discuss a type of commensurate-incommensurate transition expected around 2-3 layers. We also describe a coarse-grained “step dynamics” modeling which tracks the dynamics of island edges in each layer rather than individual atoms. Step dynamics models can also include key aspects of the physics such as layer-dependent energetics, including quantum size effects, and strain effects.

Keywords

quasicrystalphysical vapor deposition (PVD)nanostructure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1517: Symposium KK – Complex Metallic Alloys , 2013 , mrsf12-1517-kk02-08
Copyright
Copyright © Materials Research Society 2013

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References

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