About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Equilibrium Concentration and Thermal Partition of Dumbbell Interstitials in Complex Concentrated Alloys |
Author(s) |
Peng Wei, Yongfeng Zhang |
On-Site Speaker (Planned) |
Peng Wei |
Abstract Scope |
Complex concentrated alloys (CCAs) are promising structural materials owing to their superior mechanical properties and excellent resistant to environmental attacks. Understanding the thermodynamic and kinetic properties of point defects, i.e., vacancy and interstitial, is essential for developing CCAs for extreme environment applications. This work focus on interstitials in CCAs. Assuming the commonly adopted dumbbell configuration, there are N*(N+1) types of interstitials in a CCA with N components. Following statistical mechanics theories, a theoretical model is derived for computing the equilibrium concentration and thermal partition of each type of dumbbells based on the probability distributions of formation energies. The theoretical model is confirmed by Grand-canonical Monte Carlo and atomic Kinetic Monte Carlo simulations. It is found that both the mean formation energy and its standard deviation affect the equilibrium concentration. Due to thermal excitation, interstitials prefer configurations with lower formation energy, and a wide distribution increases the equilibrium concentration. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |