Modeling atomic layer deposition of alumina using reactive force field molecular dynamics
Abstract
In this study, we have utilized the reactive molecular dynamics (MD) simulations to model the Atomic Layer Deposition (ALD) process that forms an ultra-thin film of a tunnel barrier made of amorphous alumina. We chose the reactive MD approach over the ab-initio molecular dynamics simulation used in previous studies due to its lower computational cost, its ability to model over a relatively longer simulation period and its capability to assess atomistic-based dynamics for a larger substrate. We have reviewed the capabilities of ReaxFF to model stable precursors and reactions paths for two surface reactions of the ALD process utilizing LAMMPS and Amsterdam Modeling Suites software. A comparison of two force field potential models is also made in an effort to determine where deficiencies in the modeling capabilities lie. Graphical abstract: [Figure not available: see fulltext.]
Department(s)
Physics, Astronomy, and Materials Science
Document Type
Article
DOI
10.1557/s43580-022-00271-w
Publication Date
4-1-2022
Recommended Citation
Romine, Devon T. and Sakidja, Ridwan, "Modeling atomic layer deposition of alumina using reactive force field molecular dynamics" (2022). Faculty Scholarship. 777.
https://bearworks.missouristate.edu/articles00/777
Journal Title
MRS Advances
