TY - JOUR
T1 - High-throughput crystal structure solution using prototypes
AU - Griesemer, Sean D.
AU - Ward, Logan
AU - Wolverton, Chris
N1 - Funding Information:
U.S. Department of Commerce National Institute of Standards and Technology Center for Hierarchical Materials Design Air Force Office of Scientific Research National Science Foundation
Funding Information:
The authors acknowledge funding from the U.S. Department of Commerce and National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD) under Award No. 70NANB14H012. In addition, the authors acknowledge the Air Force Office of Scientific Research for support under Award No. FA9550-18-1-0136. This research was supported in part through the computational resources and staff contributions provided for the Quest high performance computing facility at Northwestern University which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology. In addition, this work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation (NSF) Grant No. ACI-1548562; specifically, it used the Bridges system, which is supported by NSF Award No. ACI-1445606, at the Pittsburgh Supercomputing Center (PSC).
Publisher Copyright:
© 2021 American Physical Society
PY - 2021/10
Y1 - 2021/10
N2 - 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. The method involves (1) searching inorganic compound databases for all prototypes that match known structural characteristics of the compound, such as stoichiometry, space group, and number of atoms per cell, (2) performing DFT calculations of the target composition in each of the structural prototypes, and (3) evaluating these prototypes as candidates using a combination of DFT energy and match between calculated and experimental diffraction pattern. As this approach is straightforward and inexpensive, we employ it to solve 521 previously unsolved compounds from the Powder Diffraction File, resulting in a 1.4% expansion of the set of all experimental compounds in the OQMD. DFT calculations of these compounds could yield valuable properties.
AB - 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. The method involves (1) searching inorganic compound databases for all prototypes that match known structural characteristics of the compound, such as stoichiometry, space group, and number of atoms per cell, (2) performing DFT calculations of the target composition in each of the structural prototypes, and (3) evaluating these prototypes as candidates using a combination of DFT energy and match between calculated and experimental diffraction pattern. As this approach is straightforward and inexpensive, we employ it to solve 521 previously unsolved compounds from the Powder Diffraction File, resulting in a 1.4% expansion of the set of all experimental compounds in the OQMD. DFT calculations of these compounds could yield valuable properties.
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U2 - 10.1103/PhysRevMaterials.5.105003
DO - 10.1103/PhysRevMaterials.5.105003
M3 - Article
AN - SCOPUS:85118144247
VL - 5
JO - Physical Review Materials
JF - Physical Review Materials
SN - 2475-9953
IS - 10
M1 - 105003
ER -