Synthesis and characterization of a polycrystalline ionic thin film by large-scale molecular-dynamics simulation

S.R. Phillpot, P. Keblinski, D. Wolf, F. Cleri

Research output: Contribution to journalArticle

22 Citations (Scopus)


A simulation methodology for the synthesis of polycrystalline, ionic thin films is developed. The method involves the preparation of a polycrystalline substrate onto which a thin film is subsequently grown by crystallization from the melt. A detailed structural analysis of a textured sixteen-grain FeO film, with a grain size of approximately 4.7 nm, shows that the interiors of the grains are almost perfect single crystals with only a very few vacancies and no interstitials. The grains are delineated by 〈001〉 tilt grain boundaries; as expected, the low-angle grain boundaries in the film consist of arrays of dislocations, while the high-angle grain boundaries are relatively narrow and well ordered.
Original languageEnglish
Pages (from-to)15 - 31
Number of pages17
JournalInterface Science
Issue number1
Publication statusPublished - 1999
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics

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