About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Strong Entropic Contributions to Thermally-activated Kinetics: A Case-study in Dislocation Nucleation |
Author(s) |
Soumendu Bagchi, Danny Perez |
On-Site Speaker (Planned) |
Danny Perez |
Abstract Scope |
Harmonic transition state theory (HTST) has proved to be immensely successful at predicting the kinetics of a broad range of reactions in materials. It is however worth recalling that the accuracy of HTST relies on a set of assumptions whose validity should be assessed on a case-by-case basis. We discuss a situation, the emission of dislocation loops from surface steps, where HTST dramatically fails to reproduce the transition rates observed in direct MD. We show that a simple and efficient procedure to estimate the changes in vibrational entropy along the minimum energy pathway can resolve the discrepancy with HTST and provide quantitatively accurate predictions of the kinetics. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties |