Date of Graduation

Summer 2020


Master of Science in Materials Science


Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja


In this study, a systematic study has been performed by using the large-scale classical reactive molecular dynamics (MD) simulations to model the Atomic Layer Deposition (ALD) processes that generated tan ultra-thin and sub-nano meter amorphous alumina. The ALD process employed both water pulse and (Trimethyl-Aluminum) TMA precursors deposited onto the surface of an aluminum wetting layer. The study varied the sizes of the substrate and the concentrations of water/hydroxide precursors with a range of operating temperature to design the most favorable configurations for the subsequent TMA precursors to add onto. The role of crystallographic orientation of the Al wetting layer was also investigated and compared. Advantages and limitations in using the reactive interatomic potentials of ReaxFF were identified and correlated with the observations obtained from the MD simulations.


Molecular Dynamics, Atomic Layer Deposition, ReaxFF Potentials, Alumina, TMA

Subject Categories

Other Materials Science and Engineering


© Yuxuan Lu

Open Access