Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations
Source abstract
Abstract
Abstract This work investigated the Al(100) surface oxidation simulations by O2and O3 molecules at 400, 600, and 800 K temperatures with the Reactive Force Field (ReaxFF) method. One hundred ozone molecules and 150 oxygen molecules were placed in an empty space above the Al(100) surfaces in separate simulation boxes to compare this metal's behavior with them (gases incipient density of 0.47 g/cm3). We found further growth of the oxide layer in the case of ozone-aluminum. Subsequently, we surveyed the correlation between temperatures and the growth of alumina layers in the case of oxygen and ozone in separate sets through ReaxFF simulation to untangle the mechanism of oxidation kinetics of the Al(100) surface by ozone. Even though there are proven constraints on growing an oxide layer with ozone as well as oxygen, it’s possible to produce a thicker oxide layer at lower temperatures using ozone.
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Research context
OpenAlex topics: Energetic Materials and Combustion · Semiconductor materials and devices · Diamond and Carbon-based Materials Research
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