About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
Neural Network Model of He Diffusion in W-based High Entropy Alloys |
Author(s) |
Gustavo Esteban-Manzanares, Enrique Martínez, Duc Nguyen, Javier Llorca |
On-Site Speaker (Planned) |
Javier Llorca |
Abstract Scope |
In this work the diffusion of He particles in a W 0.35Ta 0.15Cr 0.15V high entropy alloy is examined. To this end, the formation energy of He interstitial in a randomly distributed W Ta Cr V is computed through density functional theory. Furthermore nudged elastic band calculations are devoted to calculate the energy barrier for He to diffuse inside the lattice. A cluster expansion formalism is used to model the activation energy of He diffusion as a function of the lattice occupation vector obtaining the effective cluster interaction within a neural network framework. First principle calculation results are used to train the model while its accuracy is examined by cross validation. This methodology is suitable to be applied in order to model other metallic alloys. |
Proceedings Inclusion? |
Planned: |