| AVS 54th International Symposium | |
| Thin Film | Thursday Sessions |
| Session TF2-ThA |
| Session: | Computational Aspects of Thin Films |
| Presenter: | B.D. Devine, University of Florida |
| Authors: | B.D. Devine, University of Florida A. McGaughey, Carnegie-Mellon University S.R. Phillpot, University of Florida S.B. Sinnott, University of Florida |
| Correspondent: | Click to Email |
Several experimentally observed orientations for the interface between FCC aluminum grown on the (0001) face of α-alumina were studied through molecular dynamics using a modified variable charge potential. This many-body, empirical potential allows for the realistic modeling of both the metallic and ceramic phases in large-scale, atomistic simulations. The effects of temperature, surface terminations and coherency on the interfacial structure and energy were investigated. The efficiency of the molecular dynamics simulation allows for study of periodic systems oriented with minimal strain along the preferred relationship of <1010>Al2O3 || <110>Al as well as secondary orientations along [2112]Al2O3 || [011]Al and [2112]Al2O3 || [231]Al . The results are compared to experimental data and to the results of density functional theory calculations. This work is supported by the National Science Foundation (DMR-0426870).