The influence of oxygen content on the crystallization mechanism of aluminum oxide: Molecular dynamics study

Oxidation has a positive influence on the mechanical properties of aluminum-based material. The chemical bonding between aluminum and oxygen increases the ductility. This enhancement has significant implications for the fabrication of lightweight, strong materials. In this work, we evaluate the effect of oxidation on the crystallization process of bulk aluminum. To this end, the oxygen concentration is decreased from an alumina structure and crystallization mechanism in the system is investigated. We apply the molecular dynamics method using reactive force field (ReaxFF) to describe interatomic interactions in the target system. We uncover that an aluminum structure is containing oxygen exhibits lower crystallinity and crystallization rate than one without oxygen. We attribute this phenomenon to the fact that oxygen content introduces interstitial defects in the structure. This study is of interest for the improvement of nanomaterial modification methods.