Modeling and visualization of polycrystalline thin film growth

Jie Zhang, James Adams

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


A novel polycrystalline thin film growth simulator, FACET, has been developed. FACET is a multi-scale model with two major components: an atomic level one-dimensional kinetic lattice Monte Carlo (1D KLMC) model and a real time feature scale two-dimensional facet nucleation and growth model. The 1D KLMC model has been developed to calculate inter-facet diffusion rates. By inputting the diffusion activation energies, the model will calculate the inter-facet atomic flux between {100}, {110}, and {111} facets of FCC materials at any temperature. The results of the 1D KLMC model have been verified by comparison with a full three-dimensional kinetic lattice Monte Carlo (3D KLMC) model. The feature scale polycrystalline thin film nucleation and growth model is based on describing grains in terms of two-dimensional faceted surfaces and grain boundaries. The profile of the nuclei are described by crystallographically appropriate facets. The position and orientation of the nuclei can be randomly selected or preferred textures can be created. Growth rates are determined from different deposition fluxes and surface diffusion effects. Quantitative microstructural characterization tools, including roughness analysis, average grain size analysis, and orientation distribution analysis, were incorporated into the model, which allows the users to design, conduct and analyze the virtual experiments within one integrated graphical user interface. Users can also visualize the nucleation and growth process of the film and obtain the final film microstructure. The effects of thickness, temperature, and deposition flux on thin film microstructures have been studied by FACET.

Original languageEnglish (US)
Pages (from-to)317-328
Number of pages12
JournalComputational Materials Science
Issue number3-4
StatePublished - Nov 2004


  • Computer simulations
  • Faceting
  • Growth
  • Polycrystalline thin films
  • Surface diffusion

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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