About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Progress in High Entropy Materials: Integrating Experiments, Computation, and Machine Learning
|
| Presentation Title |
Living and Jumping Around in Rough Potentials |
| Author(s) |
Enrique Martinez Saez, Jacob Jeffries |
| On-Site Speaker (Planned) |
Enrique Martinez Saez |
| Abstract Scope |
We develop a statistical framework for predicting the thermodynamics of single-site defects in arbitrarily complex alloys. We apply this framework to compute effective formation energies in fully disordered Fe-Cr and Cu-Ni concentrated alloys. We predict that some self-interstitial dumbbells that are high-energy in pure Fe become stabilized by Cr and a symmetry-breaking effect, wherein high solute concentrations distort the defect free energy surface, yielding misaligned self-interstitials.
Furthermore, predicting diffusion in solids is necessary to understand the microstructure evolution. We have developed an analytical model for the diffusivity in a noisy solid solution using a mean first passage time analysis. Roughness decreases the diffusivity. Results are compared with kinetic Monte Carlo (KMC) simulations, which are in good agreement in the low-noise limit. We argue that the difference comes from percolation pathways that increase the diffusivity in the KMC analysis but are not captured by the model. |
