About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Predicting Polycrystalline Grain Boundary Diffusivity via Kinetic Spectra |
| Author(s) |
Xinyuan Song, Srikanth Patala, Christopher Allan Schuh |
| On-Site Speaker (Planned) |
Xinyuan Song |
| Abstract Scope |
Grain boundaries in polycrystals act as high-diffusivity "short-circuit" pathways for mass transport, governing critical kinetic processes like Coble creep and solid-state sintering. However, mapping these pathways presents a fundamental challenge: experiments yield only macroscopic averages, while previous computations have mainly focused on narrow, discrete boundary types. In this talk, we present a method to bridge this gap by systematically exploring the energy landscapes of complex local grain boundary environments. By cataloging the activation energy, attempt rate, and atomic displacement of these localized states, we construct comprehensive kinetic spectra. From these spectra, we derive an effective diffusivity for the polycrystalline grain boundary network that aligns with established experimental measurements. Beyond resolving the specific challenge of grain boundary diffusivity, we establish a robust data generation pipeline to study the kinetics of a broad range of heterogeneous materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |