About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data informatics: Design of Structural Materials
|
Presentation Title |
Combined Statistical and Energetic Approach to Understand Grain Boundary Embrittlement for Segregation Engineering |
Author(s) |
Doruk Aksoy, Remi Dingreville, Douglas E. Spearot |
On-Site Speaker (Planned) |
Douglas E. Spearot |
Abstract Scope |
Sulfur segregation to grain boundaries in polycrystalline nickel adversely affects fracture behavior in the form of embrittlement. Both the structure and the distribution of grain boundaries in a Ni polycrystal are important; however, it is difficult to separate the relative importance of these characteristics towards segregation induced embrittlement. In this work, molecular statics calculations are performed, using an embedded-atom method interatomic potential developed specifically for studying embrittlement, to provide grain boundary segregation energy and substitutional site embrittling potency populations using 378 different symmetric tilt grain boundaries. To account for both embrittlement energetics and the statistics associated with S segregation to specific Ni grain boundaries within a polycrystal, a new grain boundary metric is proposed: the embrittling estimator. Ultimately, this combined statistical and energetic approach may provide a tool to assist the engineering and design of grain boundaries and polycrystalline microstructures against segregation induced embrittlement. |
Proceedings Inclusion? |
Planned: |