About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Extracting and Examining the Grain Boundary Diffusivity Tensor of Hydrogen in Nickel Using Atomistic Simulations |
Author(s) |
David Page, Hadley Peay, Katie Varela, Oliver K Johnson, David T Fullwood, Eric R. Homer |
On-Site Speaker (Planned) |
David Page |
Abstract Scope |
Grain boundaries have diffusive properties that can vary significantly from the bulk and from other grain boundaries. We detail methods to calculate the full diffusivity tensor for both bulk and grain boundary regions for the diffusion of hydrogen in nickel bicrystals using molecular dynamics simulations. We examine the trends of these tensor components over a range of 100-axis symmetric tilt grain boundaries and explore the meaning of the values as well as their dependence on the atomic grain boundary structure. |
Proceedings Inclusion? |
Planned: |