About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
A Computationally Efficient Method to Address the Gap Between Dilute and Concentrated Calculations |
Author(s) |
Pang-Yu Liu, Yi-Sheng Chen, Julie M. Cairney, Patrick A. Burr |
On-Site Speaker (Planned) |
Patrick A. Burr |
Abstract Scope |
Atomic-scale simulations of point defects are now routine for defect concentration that are either dilute or highly concentrated. However, all conventional methods are cumbersome, or even intractable, when it comes to intermediate concentration levels. Unfortunately, this is often the most relevant concentration in real materials, for example hydrogen embrittlement of steels. To bridge this gap, we introduces a computationally efficient approach that draws from cluster expansion and ensemble statistics. The method is first validated against conventional (but expensive) approaches for the case of hydrogen trapping by carbon vacancies in hypo-stoichiometric cementite. We achieve excellent agreement at a fraction of the computational cost, providing confidence on the method. It is then applied to the hydrogen clustering in ferrite, where it provides plausible explanation for unexpectedly high local hydrogen concentrations observed in experimental data obtained via atom probe tomography. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Iron and Steel |