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Full-Text Articles in Physics
Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine
Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine
MSU Graduate Theses
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 …
Modeling Of Argon Bombardment And Densification Of Low Temperature Organic Precursors Using Reactive Md Simulations And Machine Learning, Kwabena Asante-Boahen
Modeling Of Argon Bombardment And Densification Of Low Temperature Organic Precursors Using Reactive Md Simulations And Machine Learning, Kwabena Asante-Boahen
MSU Graduate Theses
In this study, an important aspect of the synthesis process for a-BxC:Hy was systematically modeled by utilizing the Reactive Molecular Dynamics (MD) in modeling the argon bombardment from the orthocarborane molecules as the precursor. The MD simulations are used to assess the dynamics associated with the free radicals that result from the ion bombardment. By applying the Data Mining/Machine Learning analysis into the datasets generated from the large reactive MD simulations, I was able to identify and quality the kinetics of these radicals. Overall, this approach allows for a better understanding of the overall mechanism at the atomistic level of …