| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Deformation and Transitions at Grain Boundaries VII
|
| Presentation Title |
Atomistic Modeling of Effects of Alloy Element and Impurity Segregation on Grain Boundary Embrittlement in BCC Fe |
| Author(s) |
Axel Emanuel Seoane, Ziqi Xiao, Xian-Ming Bai |
| On-Site Speaker (Planned) |
Axel Emanuel Seoane |
| Abstract Scope |
Fe-based ferritic alloys are promising structural materials for next-generation fast reactors. Radiation can cause segregation of alloying elements or impurities to local sinks such as grain boundaries (GBs). The local chemistry change due to radiation may affect the cohesive strength of GBs and lead to GB embrittlement or strengthening. In this work, molecular dynamics and density functional theory calculations are conducted to study the embrittlement potency of different solute elements at GBs in bcc Fe such as P, Si, O etc. Four different GBs are studied: Σ3(111), Σ3(112), Σ5(210), Σ5(310). Molecular Dynamics simulations show that a correlation exists between the substitution energy of the solute and grain boundary embrittlement potency for all grain boundaries. The correlation is further tested using density functional theory calculations. The interactions between solute elements and Fe at GBs such as their bonding characteristics are studied to explore the possible origin of GB embrittlement. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |