About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
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Symposium
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Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
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Presentation Title |
NOW ON-DEMAND ONLY - High-throughput Discovery of Inorganic Compounds |
Author(s) |
Sean D. Griesemer, Cheol Woo Park, Logan T. Ward, Christopher M. Wolverton |
On-Site Speaker (Planned) |
Christopher M. Wolverton |
Abstract Scope |
Databases of density functional theory (DFT) calculations, such as the Open Quantum Materials Database (OQMD), have paved the way for accelerated materials discovery. DFT calculations require crystal structure information as input; however, due to inherent challenges in solving a compound’s structure from powder diffraction data alone, there are thousands of experimentally synthesized compounds whose structures remain unsolved. We present a rapid DFT-based structure solution method capable of resolving numerous outstanding structure solution problems at low computational cost. As this approach is straightforward and inexpensive, we employ it to solve 514 previously unsolved structures from the Powder Diffraction File, resulting in a 1.3% expansion of the set of all experimental structures in the OQMD. In addition, we apply a variety of machine-learning-based tools to automate the prediction of new inorganic compounds. Leveraging these tools, we perform high throughput predictions of thousands of new stable, previously-undiscovered inorganic compounds. |
Proceedings Inclusion? |
Planned: |