About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Materials Science and Engineering of Materials in Nuclear Reactors
|
Presentation Title |
First Principle Studies of Effects of Solute Segregation on Grain Boundary Strength in Ni-based X-750 Alloy |
Author(s) |
Ziqi Xiao, Axel Seoane, Xian-Ming Bai, Lingfeng He |
On-Site Speaker (Planned) |
Ziqi Xiao |
Abstract Scope |
Nickel-based alloys such as X-750 alloy are important structural materials in nuclear reactors. Radiation can cause segregation of solute elements to grain boundaries (GBs), which can modify the GB cohesive strength and may lead to intergranular cracking. In this work, density functional theory studies are conducted to understand how GB character and different solute elements affect the GB strength in Ni-based X-750 alloy. Four different types of GBs are studied. In each GB, the effects of seven different solute elements are investigated. The results show that in general the strength of twin GBs are less affected than other GBs. Solute elements can either reduce, enhance, or has little effect on GB strength. The bonding types and charge transfer between solute elements and Ni atoms at GBs are further analyzed to understand why they cause different effects on GB strength. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |