| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Solid-State Transformations Under Complex Thermal Conditions
|
| Presentation Title |
Using the SEAQT Framework to Predict the Kinetics of Irradiating an FeCr Alloy |
| Author(s) |
Christopher T. Garza, Michael von Spakovsky, William Reynolds |
| On-Site Speaker (Planned) |
Christopher T. Garza |
| Abstract Scope |
In this study, the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is used to predict the kinetics of irradiating an iron-chromium (FeCr) alloy with segregation towards available sinks. The SEAQT framework requires an energy eigenstructure, which is generated using a non-Markovian Monte Carlo approach called Replica-Exchange Wang-Landau (REWL). The REWL algorithm determines the density of states (degeneracies) and discrete energy eigenlevels of the irradiated FeCr system and accounts for the possible damage caused irradiation by randomly allowing different configurations to form interstitials in the <110> and <111> orientations. The resulting energy eigenstructure is then used in the SEAQT equation of motion to model the kinetics in state space of the irradiated FeCr system for the unique non-equilibrium path to stable equilibrium. Since the SEAQT framework can cross multiple spatial and temporal scales in a single analysis, the long-term effects and different levels of irradiation are applied, with results of microstructural non-equilibrium changes. |