Oxidation of metals and formation of defects by theoretical modeling

The pivotal role of defects in oxide-based functional materials highlights the importance of understanding the mechanisms of metal oxidation and defect formation at the atomic level. Today, we are able to model and predict how the surface structure of materials evolves during oxidation, based on a rich and powerful range of theoretical techniques. In this chapter, we first review the frequently used computational methods for modeling the oxidation of materials and oxide structures. Then, classical theories for the oxidation of bulk metals are introduced, followed by recent advances undertaken toward the atomic-scale understanding of the oxidation mechanisms revealed by computational studies. Finally, the oxidation mechanisms of nanomaterials are discussed in detail, which can be quite different from their bulk counterparts and result in novel oxide nanostructures with unique properties. This chapter provides a systematic overview of the central role of computational techniques in probing the atomic-scale oxidation mechanisms and guides the synthesis of cutting-edge oxide materials.