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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Condensed Matter Physics
Phillpot, S. R., Keblinski, P., Wolf, D., & Cleri, F. (1999). Synthesis and characterization of a polycrystalline ionic thin film by large-scale molecular-dynamics simulation. Interface Science, 7(1), 15 - 31. https://doi.org/10.1023/A:1008782230777