| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Understanding High Entropy Materials via Data Science and Computational Approaches
|
| Presentation Title |
Factors Affecting Calculated Properties of RHEAs Using Density Functional Theory |
| Author(s) |
Christopher Lafferty, Danielsen Moreno, Gabriel Beltran, Peter Liaw, Chelsey Z. Hargather |
| On-Site Speaker (Planned) |
Chelsey Z. Hargather |
| Abstract Scope |
The calculation of properties of high-entropy alloys (HEAs) presents many challenges when using first-principles calculations based on density functional theory (DFT). While special quasirandom structures (SQS) are a solution for representing single phase solid solutions, questions remain as to the number of atomic configurations required to properly represent the structure. Furthermore, DFT+SQS calculations are expensive and scale exponentially with supercell size, the presence of defects, and magnetic considerations. Using Vienna ab-initio Simulation Package, an overview of the effects of various calculation parameters on resulting properties of single-phase HEAs are explored. For example, the effect of the exchange-correlation function and supercell size on diffusion parameters in CoCrNi are discussed. The effect of supercell shape and atomic configuration permutations on elastic properties of six refractory HEAs are explored. Finally, a large dataset of the variation in the vacancy formation energy due to atomic configuration permutations in CrTaVW is investigated. |