Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations

Abstract

Ozone has attracted more scholars’ attention due to its less environmental injury during oxidation. Oxidation with ozone has been more regarded because ozone evaluates oxygen and can form a terrific oxide layer even at lower temperatures compared to oxygen. This work investigated the Al(100) surface oxidation simulations by O2 and O3 molecules at 400, 600, and 800 K temperatures with the reactive force field (ReaxFF) method. In separate simulation boxes, one hundred ozone molecules and 150 oxygen molecules have been placed in a space above the Al(100) surfaces to examine 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 development 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 demonstrated constraints on growing an oxide layer with ozone and oxygen, it is possible to produce a thicker oxide layer at lower temperatures using ozone. Here, we used LAMMPS as our program package for all simulations and used reactive molecular dynamics simulation, which is a relatively inexpensive tool for studying complex conditions that are impossible to reproduce with other techniques.