Physical Sciences and Mathematics Commons^™

Oxidation Resistance Of An Atomically Flat Cu(111) Surface: A First-Principles Study, Bipin Lamichhane

Theses and Dissertations

The first-principles calculation based on density functional theory (DFT) was used to study the oxidation resistance of atomically flat and atomic-step edges of Cu(111), diffusion of Cu atoms in different surfaces of alumina and interface properties of alumina and Cu(111), and magnetic properties of Mn-substituted strontium hexaferrite. The dissociation of oxygen molecules is the primary reason for the corrosion of metals, which deteriorates their application. Cu(111) flat surface, mono-atomic, and multi-atomic step edges were used to study oxygen diffusion. Penetration of oxygen on a Cu(111) flat surface requires high energy, indicating oxidation resistance. Our DFT result of oxygen diffusion into …