About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Local Ordering in Materials and Its Impacts on Mechanical Behaviors, Radiation Damage, and Corrosion
|
Presentation Title |
Short Range Order Prediction in High Throughput from First Principles: A Descriptor-based Screening Process |
Author(s) |
Nathan Smith, Chris Wolverton |
On-Site Speaker (Planned) |
Nathan Smith |
Abstract Scope |
Multi-principal element alloys (MPEAs) represent a vast compositional space with exciting prospects for improved performance over traditional alloys. Computational studies in the literature have made efforts to predict single-phase stability of MPEAs in high throughput; however, most work on short range order (SRO) has been limited to select alloy systems and has employed methods, like the cluster expansion, which do not easily lend themselves to high throughput study. We here present a descriptor-based approach to determine qualitatively the sign of the Warren-Cowley SRO parameter from simpler density functional theory calculations. This method compares three key energies: (1) the ordered state, readily available via databases such as the OQMD, (2) the disordered state, approximated from special quasi-random structures, and (3) the energy of coherent phase separation, obtainable from small unit cell calculations. We investigate the relationship between SRO and corrosion resistance via the creation of complex diffusion pathways for passivating elements. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Modeling and Simulation |