About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Atomistic Modeling of Interphase Boundary Diffusion |
Author(s) |
Omar Hussein, Raj Koju, Yuri Mishin |
On-Site Speaker (Planned) |
Raj Koju |
Abstract Scope |
While diffusion along grain boundaries has been extensively studied by simulations and experiments, diffusion processes at interfaces between different phases received much less attention and are poorly understood. We report on large-scale atomistic simulations of diffusion along FCC/BCC interfaces separating highly dissimilar phases at high temperatures. Interface diffusion coefficients are calculated as a function of temperature for several crystallographic orientations and compared with grain boundary diffusion in the low-melting-temperature phase. Interphase boundary diffusion is systematically slower than grain boundary diffusion and is characterized by higher activation energy. Both types of diffusion can be accelerated by premelting near the bulk melting point. Diffusion mechanisms in interphase boundaries are predominantly collective and dynamically heterogeneous. Interface sliding in response to applied shear is also examined and correlated with interface diffusion. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, Modeling and Simulation |