About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Towards a Statistical Mechanical Theory of Disconnections in Grain Boundaries |
Author(s) |
Nikhil Chandra Admal, Himanshu Joshi, Ian Chesser, Brandon Runnels |
On-Site Speaker (Planned) |
Nikhil Chandra Admal |
Abstract Scope |
The discrete structure of a crystal interface determines its thermodynamic and kinetic properties. This talk is motivated by the overarching goal of developing a statistical mechanics model for grain boundaries (GBs) that connects the GB structure to its continuum properties. In this talk, we will present a statistical framework wherein GB properties are derived as averages of the thermodynamic properties of individual disconnections. We focus on predicting the shear coupling factor of a GB from the nucleation barriers of individual disconnections. To this end, the ensemble of disconnections an arbitrary rational GB can host is enumerated using Smith Normal Form bicrystallography. Next, we calculate the nucleation barriers of disconnections using the nudged elastic band method. The effective shear coupling factor is assembled as an average of shear coupling factors of individual disconnections weighted by the probability of their nucleation. Finally, we validate our framework using molecular dynamics simulations. |
Proceedings Inclusion? |
Planned: |
Keywords |
Thin Films and Interfaces, Computational Materials Science & Engineering, ICME |