About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Using the Defect Polyhedral Model to Examine Segregation Trends in Tilt Grain Boundaries of FCC Metals |
| Author(s) |
Elizabeth Heon, Matthew F Chisholm, Gerd Duscher |
| On-Site Speaker (Planned) |
Elizabeth Heon |
| Abstract Scope |
The defect polyhedral (DP) model is a structural descriptor for grain boundaries which describes grain boundary structures by a set of interstitial polyhedra. The DP model serves as a promising alternative to the commonly used structural unit (SU) model. In this work, the DP model is used in combination with density functional theory analysis to examine segregation to grain boundaries in FCC metals. The study of segregation to grain boundaries is impeded by the very large number of possible grain boundary structures available and the lack of a systematic model to describe and compare structures. Many studies of segregation to grain boundaries examine only one or a few boundaries and make no attempt to look at systematic trends with changing misorientation. In this work a study of segregation to several grain boundaries across misorientation space is presented for <100>, <110>, and <111> boundaries in an attempt to elucidate systematic trends. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Aluminum, Modeling and Simulation, Thin Films and Interfaces |