Reactive molecular dynamic simulation of the Hyperthermal oxidation of Ni surfaces

Nowadays, nickel is known as one of the most widely used materials playing a crucialrole in manufacturing of ferrous and nonferrous alloys. Nickel alloys possess highmechanical stability and can be used as heat- and corrosion-resistant materials in a vastvariety of applied fields [1]. Due to the high demands for nickel and its alloys in variousindustries, their potential ability to reduce the costs caused by corrosion, and thetechnological usage of nickel oxide films, understanding the oxidation behavior of nickel hasbeen the subject of many scientific research. The oxidation of Ni substrate via thermaloxygen species was addressed as the main concern of the scientific literature on thecorresponding subject. However, hyperthermal oxidation was less studied. Moleculardynamics approach accompanied by reactive force field (ReaxFF) is used to study thecharacteristics of the oxide growth process on Ni (100) and Ni (111) surfaces at thetemperatures of 300, 600 and 900 K and 5 eV as the energy of the O2 impacts. Allsimulations were performed using LAMMPS program package.