About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
H-3: Driving Force Induced Transition in Thermal Behavior of Grain Boundary Migration in Ni |
Author(s) |
Xinyuan Song, Chuang Deng |
On-Site Speaker (Planned) |
Xinyuan Song |
Abstract Scope |
The mobility of grain boundaries (GBs) has been long assumed to follow the Arrhenius relation. However, in recent years, many GBs have been found to behave anti-thermally, i.e., the mobility of the GBs would decrease with the increase of the temperature. Based on our atomistic simulation results in Ni, the thermal behavior of the GBs is found to be highly related to their energy barrier for migration, and the anti-thermal behavior of GBs can be accurately predicted by the equation considering configuration entropy, which means that the configuration entropy at high temperature is the main cause that slows down the movement of the GBs. Furthermore, we found that the driving force we applied in the simulation could lower the energy barrier of the GBs, which would have a drastic effect on the thermal behavior of the GBs. Choosing an appropriate driving force is thus critical in future studies. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Copper / Nickel / Cobalt |