First-Principles-Assisted Structure Solution: Leveraging Density Functional Theory to Solve Experimentally Observed Crystal Structures

Kyle Michel*, Bryce Meredig, Logan Ward, Christopher Wolverton

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

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 languageEnglish (US)
Title of host publicationHandbook of Materials Modeling
Subtitle of host publicationApplications: Current and Emerging Materials, Second Edition
PublisherSpringer International Publishing
Pages2835-2848
Number of pages14
ISBN (Electronic)9783319446806
ISBN (Print)9783319446790
DOIs
StatePublished - Jan 1 2020

ASJC Scopus subject areas

  • General Physics and Astronomy
  • General Engineering
  • General Chemistry

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