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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

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