Abstract
High-throughput first-principles computational methods, such as density functional theory (DFT), offer the ability to predict the properties of materials, provided their crystal structures are known. However, there are many compounds for which the structure is unknown and, consequently, many potentially useful materials cannot be assessed by high-throughput DFT searches. Here, we demonstrate an automated tool to solve the structures of materials from powder diffraction patterns based on the first-principles-assisted structure solution (FPASS) method. We validate this tool by using it to solve 95 already-known crystal structures and find that FPASS can determine the correct structure in all cases. We then tuned FPASS to improve its performance on the most-difficult test cases, which include structures with larger numbers of symmetrically unique atoms. We also used FPASS to solve the structures of 10 materials and found, using DFT, several are interesting candidates for semiconductor applications.
| Original language | English (US) |
|---|---|
| Article number | 063802 |
| Journal | Physical Review Materials |
| Volume | 1 |
| Issue number | 6 |
| DOIs | |
| State | Published - Nov 27 2017 |
Funding
This work was performed under the financial assistance Award No. 70NANB14H012 from the U.S. Department of Commerce, National Institute of Standards and Technology, as part of the Center for Hierarchical Materials Design (CHiMaD). L.W. also acknowledges partial support by the National Defense Science and Engineering Graduate (NDSEG) Fellowship. Software used to perform the FPASS calculations was created with support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Grant No. DE-FG02-07ER46433. Calculations were performed at the DoD Supercomputing Resource Center at the Air Force Research Laboratory. This work made use of the J.B. Cohen X-Ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (Grant No. DMR-1121262) at the Materials Research Center of Northwestern University and the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF Grant No. NNCI-1542205).
ASJC Scopus subject areas
- General Materials Science
- Physics and Astronomy (miscellaneous)