|About this Abstract
||Materials Science & Technology 2009
||Characterization and Modeling of Ceramic-Ceramic and Metal-Ceramic Interfaces
||Modeling Early Stages of Cu(100) Oxidation by Density Functional Theory
||Minyoung Lee, Alan J. H. McGaughey, Jun Ren, Judity C. Yang
|On-Site Speaker (Planned)
When the oxidation of a Cu(100) surface reaches 0.5 monolayer coverage, the surface structure transforms into the missing-row reconstruction. With further oxygen exposure, it is observed experimentally that cuprite islands nucleate and grow both into and parallel to the surface. To investigate the early stages of Cu(100) oxidation, we are applying density functional theory to study the embedment of oxygen atoms into the missing-row reconstruction. Using the nudged elastic band (NEB) method, we calculate energy barriers for oxygen embedment into the missing row reconstruction through the missing row and alternate paths. We find that oxygen embedment through the missing row is more probable due to a lower energy barrier. The embedded oxygen atoms will diffuse into the sub-surface region, for which we are also performing NEB calculations. To model cuprite island formation, We are performing surface relaxations with different amounts of sub-surface and surface oxygen coverage.