About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Materials Under Extreme Environment
|
| Presentation Title |
On the role of grain boundaries in metal oxidation |
| Author(s) |
Colin McLagan, Mark Mysonhimer, Adib Samin |
| On-Site Speaker (Planned) |
Adib Samin |
| Abstract Scope |
Oxidation is an important factor limiting the operational lifetime of metals. In this work, density functional theory (DFT) computations were utilized to study the role of grain boundaries (GBs) in the oxidation of a body centered cubic (bcc) metal. Two tilt symmetric GBs were generated and the thermodynamics and kinetics of interstitial oxygen in the system were examined indicating a propensity for O to segregate to these GBs. Structure-property relationships correlating GB oxygen coverage with the GB strength were also established. Finally, a kinetic Monte Carlo (kMC) model was developed to study the influence of microstructure on the oxidation kinetics. Specifically, the effects of grain size, grain morphology, and grain orientation on the oxidation kinetics were noted. This work may offer some insights into the design of next generation oxidation-resistant structural materials. |