| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Understanding High Entropy Materials via Data Science and Computational Approaches
|
| Presentation Title |
A First Principles High Throughput Screening Method for Corrosion Resistant High Entropy Materials |
| Author(s) |
Nathan Smith, Chris Wolverton |
| On-Site Speaker (Planned) |
Nathan Smith |
| Abstract Scope |
High entropy materials (HEMs) offer the promise of highly tunable properties, yet the large phase space makes identification of promising alloys challenging. We are developing computational tools to understand and formulate predictive metrics for short-range order in HEMs and relate them to oxidation and corrosion resistance. We here present a high-throughput screening methodology to identify promising HEMs for structural applications with enhanced corrosion resistance based on the following: (i) We filter for single phase stability by exploring methods which utilize “low-order” materials data (binary and ternary alloys) and extrapolate to “high-order” HEM systems via simple heuristics and machine learning. (ii) We develop a qualitative descriptor of short-range order accounting for lattice strain derived from only three DFT computed energies. (iii) We compute dilute impurity binding energies to elucidate how short-range order impacts diffusivity and solubility of oxygen and vacancies. |