| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Elemental Segregation and Cohesion in Ferritic Iron Grain Boundaries: A First Principles Perspective |
| Author(s) |
Han Mai, Jörg Neugebauer, Tilmann Hickel |
| On-Site Speaker (Planned) |
Han Mai |
| Abstract Scope |
Segregation of alloying or tramp elements to grain boundaries (GBs) can drastically affect the properties of metallic alloys. Understanding the segregation of elements to GBs and their effects on cohesion is an important step towards constructing their defect phase diagrams and rational engineering alloys design. To study the large number of possible relevant defect-solute interactions we have performed high-throughput ab initio calculations using highly automated workflows using pyiron. The study has been performed across a representative set of coincident-site-lattice type tilt GBs. We demonstrate that not only are spectral approaches to segregation modelling necessary for accurate descriptions for the amount of segregation at GBs, but also their effects on interfacial cohesion. The effects of segregants on the cohesion of GBs are shown to vary drastically as a function of site character, and hence their induced cohesive effects must be considered as a thermodynamic average over the spectral energy distribution. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Iron and Steel, Modeling and Simulation, Mechanical Properties |