Abstract
FPASS (first-principles-assisted structure solution) is a global optimization method that can be used to determine the structure of a material from a powder X-ray diffraction pattern (Meredig and Wolverton, Nat Mater 12(2):123–127, 2013). Using a hybrid of Rietveld refinement and minimization of energies from density functional theory calculations, FPASS can be used to solve crystal structures with reduced guidance from experts typically required for Rietveld refinement alone. This article presents the core concepts of the FPASS method and how it compares to other structure solution and prediction methods. A number of case studies are presented that show the breadth of structure types that have been solved using this method, including those run in a high-throughput mode. Finally, future directions and research opportunities around the FPASS method are discussed.
Original language | English (US) |
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Title of host publication | Handbook of Materials Modeling |
Subtitle of host publication | Applications: Current and Emerging Materials, Second Edition |
Publisher | Springer International Publishing |
Pages | 2835-2848 |
Number of pages | 14 |
ISBN (Electronic) | 9783319446806 |
ISBN (Print) | 9783319446790 |
DOIs | |
State | Published - Jan 1 2020 |
ASJC Scopus subject areas
- General Physics and Astronomy
- General Engineering
- General Chemistry