About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Modeling Short-range Order in High Entropy Nitrides via an Energy Density Method |
| Author(s) |
Charith Ravana DeSilva, Dallas Trinkle |
| On-Site Speaker (Planned) |
Charith Ravana DeSilva |
| Abstract Scope |
High-entropy nitrides are an important material class across a variety of applications and have been used for their exceptional mechanical properties. Short-range order is known to exist in high-entropy alloys and is generally believed to enhance mechanical properties, but it remains largely unexplored in high-entropy nitrides. Previously, we calculated the atomic energies of metal and nitrogen atoms in a set of six different high entropy nitrides with eight different metal species using an energy density method. Here, we investigate short-range order in these materials with atomic energies from the energy density method. The metal-metal interaction coefficients are well-described with a simple cluster expansion. Lattice-based Monte Carlo simulations model phase separation and short-range ordering in high-entropy nitrides. Our results show a trend in the short-range order of these high-entropy nitrides, in which smaller atoms like Cr and V prefer to cluster together and phase separate from larger atoms. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Ceramics, Modeling and Simulation |