About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Development of Continuous Cluster Activation Method and Its Application to Grain Growth |
Author(s) |
Ryo Yamada, Munekazu Ohno |
On-Site Speaker (Planned) |
Ryo Yamada |
Abstract Scope |
Atomistic behavior in metals and alloys have been broadly investigated using molecular dynamics (MD) simulation. The applicability of MD simulation, however, is limited to a phenomenon at relatively small time scale because of its large computational burden. Recently, phase-field crystal (PFC) method has attracted lots of attentions because it can simulate atomistic behaviors at diffusive time scale. The PFC method is versatile, and a variety of phenomena have been simulated. However, it is basically a phenomenological approach, and a determination of input parameters in PFC method is not an easy task, which limits the applicability. In this work, a new atomistic simulation model is proposed, which is an extension of cluster activation method (CAM) from discrete to continuous spaces (so-called continuous CAM) and uses interatomic interaction energies as its main input parameters. This statistical mechanics based approach is applied to a grain growth behavior, and its reliability is discussed. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |