Date of Graduation

Spring 2022


Master of Science in Materials Science


Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja


Alumina has recently garnered quite a bit of attention for use as a tunnel barrier in Josephson tunnel junctions. The quality of the metal oxide layer in the Josephson tunnel junction is a key factor in its effectiveness. To optimize the deposition method of alumina, we need a deep understanding of the large-scale surface interactions that cannot be reached using ab initio molecular dynamics. In this study, I have compared two existing reactive force field (ReaxFF) parameters to determine their abilities to model the atomic layer deposition (ALD) of alumina on an aluminum surface. ReaxFF molecular dynamics was chosen because it is capable of modeling larger systems for longer time periods than the ab initio molecular dynamics. I have reviewed the capabilities of the parameters to model stable precursors and reactions paths for the surface reactions of the ALD process utilizing LAMMPS and Amsterdam Modeling Suites (AMS) software. A comparison of the relaxed positions of the precursors and optimized energies of the reaction steps are used to determine the deficiencies of current parameters, allowing for a more focused reparameterization in future studies.


reactive force field, molecular dynamics, alumina, atomic layer deposition, modeling

Subject Categories

Atomic, Molecular and Optical Physics | Other Physical Sciences and Mathematics


© Devon T. Romine

Open Access