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.
This is a preview of subscription content, log in via an institution to check access.
References
Nalbandyan VB, Avdeev M, Pospelov AA (2006) Ion exchange reactions of NaSbO3 and morphotropic series MSbO3. Solid State Sci 8:1430–1437. https://doi.org/10.1016/j.solidstatesciences.2006.05.017
Belsky A, Hellenbrandt M, Karen VL, Luksch P (2002) New developments in the inorganic crystal structure database (ICSD): accessibility in support of materials research and design. Acta Crystallogr B 58(3 Part 1):364–369. https://doi.org/10.1107/S0108768102006948
Černý R (2017) Crystal structures from powder diffraction: principles, difficulties and progress. Crystals 7(5):142. https://doi.org/10.3390/cryst7050142, http://www.mdpi.com/2073-4352/7/5/142
Chan MKY, Shirley EL, Karan NK, Balasubramanian M, Ren Y, Greeley JP, Fister TT (2011) Structure of lithium peroxide. J Phys Chem Lett 2(19):2483–2486. https://doi.org/10.1021/jz201072b
Cota LG, de la Mora P (2005) On the structure of lithium peroxide, Li2O2. Acta Crystallogr B 61(2):133–136. https://doi.org/10.1107/S0108768105003629
Cullity B, Stock S (2001) Elements of X-ray diffraction. Prentice Hall. https://books.google.com/books?id=YA03PQAACAAJ
Curtarolo S, Morgan D, Persson K, Rodgers J, Ceder G (2003) Predicting crystal structures with data mining of quantum calculations. Phys Rev Lett 91:135503. https://link.aps.org/doi/10.1103/PhysRevLett.91.135503
Deem MW, Newsam JM (1989) Determination of 4-connected framework crystal structures by simulated annealing. Nature 342(6247):260–262. http://www.nature.com/doifinder/10.1038/342260a0
Dolci F, Napolitano E, Weidner E, Enzo S, Moretto P, Brunelli M, Hansen T, Fichtner M, Lohstroh W (2011) Magnesium imide: synthesis and structure determination of an unconventional alkaline earth imide from decomposition of magnesium amide. Inorg Chem 50(3):1116–1122. https://doi.org/10.1021/ic1023778, pMID: 21190329
Faber J, Fawcett T (2002) The powder diffraction file: present and future. Acta Crystallogr B 58(3 Part 1):325–332. https://doi.org/10.1107/S0108768102003312
Fehér F, Von Wilucki I, Dost G (1953) Beiträge zur kenntnis des wasserstoffperoxyds und seiner derivate, vii. mitteil.: über die kristallstruktur des lithiumperoxyds, li2o2. Chem Ber 86(11):1429–1437. https://doi.org/10.1002/cber.19530861111
Föppl H (1957) Die kristallstrukturen der alkaliperoxyde. Zeitschrift für anorganische und allgemeine Chemie 291(1–4):12–50. https://doi.org/10.1002/zaac.19572910104
Gao P, Tong Q, Lv J, Wang Y, Ma Y (2017) X-ray diffraction data-assisted structure searches. Comput Phys Commun 213:40–45. https://doi.org/10.1016/j.cpc.2016.11.007
Harris KDM, Tremayne M (1996) Crystal structure determination from powder diffraction data. Chem Mater 8(11):2554–2570. http://pubs.acs.org/doi/abs/10.1021/cm960218d
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871. https://link.aps.org/doi/10.1103/PhysRev.136.B864
Jacobs H, Juza R (1969) Darstellung und eigenschaften von magnesiumamid und -imid. Zeitschrift für anorganische und allgemeine Chemie 370(5–6):254–261. https://doi.org/10.1002/zaac.19693700508
Kariuki BM, Serrano-González H, Johnston RL, Harris KD (1997) The application of a genetic algorithm for solving crystal structures from powder diffraction data. Chem Phys Lett 280(3–4): 189–195. https://doi.org/10.1016/S0009-2614(97)01156-1, http://www.sciencedirect.com/science/article/pii/S00092614970%11561, http://linkinghub.elsevier.com/retrieve/pii/S0009261497011561
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133–A1138. https://link.aps.org/doi/10.1103/PhysRev.140.A1133
Lanning OJ, Habershon S, Harris KDM, Johnston RL, Kariuki BM, Tedesco E, Turner GW (2000) Definition of a “guiding function” in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data. Chem Phys Lett 317(February):296–303
Meredig B, Wolverton C (2013) A hybrid computational–experimental approach for automated crystal structure solution. Nat Mater 12(2):123–127
Michel KJ, Wolverton C (2014) Symmetry building Monte Carlo-based crystal structure prediction. Comput Phys Commun 185(5):1389–1393. https://doi.org/10.1016/j.cpc.2014.01.015, http://www.sciencedirect.com/science/article/pii/S00104655140%00289
Pecharsky V, Zavalij P (2005) Fundamentals of powder diffraction and structural characterization of materials. Springer ebook collection/Chemistry and Materials Science 2005–2008, Springer US. https://books.google.com/books?id=XnkA-tgdtzMC
Putz H, Schön JC, Jansen M (1999) Combined method for ab initio structure solution from powder diffraction data. J Appl Crystallogr 32(5):864–870. https://doi.org/10.1107/S0021889899006615, http://scripts.iucr.org/cgi-bin/paper?S0021889899006615
Rietveld HM (1969) A profile refinement method for nuclear and magnetic structures. J Appl Crystallogr 2(2):65–71. https://doi.org/10.1107/S0021889869006558
Ward L, Michel K, Wolverton C (2015) Three new crystal structures in the Na–Pb system: solving structures without additional experimental input. Acta Crystallogr A 71(5):542–548. https://doi.org/10.1107/S2053273315012516
Ward L, Michel K, Wolverton C (2017) Automated crystal structure solution from powder diffraction data: validation of the first-principles-assisted structure solution method. Phys Rev Mater 1:063802. https://link.aps.org/doi/10.1103/PhysRevMaterials.1.063802
Weston ME, Shoemaker DP (1957) Acta Crystallogr 10(12):735–863. https://doi.org/10.1107/S0365110X57002649
Acknowledgements
LW acknowledges support from financial assistance Award 70NANB14H012 from the US Department of Commerce and National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). KM, BM, and CW acknowledge funding from the Department of Energy, under grant DE-SC0015106.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Section Editor information
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this entry
Cite this entry
Michel, K., Meredig, B., Ward, L., Wolverton, C. (2019). First-Principles-Assisted Structure Solution: Leveraging Density Functional Theory to Solve Experimentally Observed Crystal Structures. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_72-1
Download citation
DOI: https://doi.org/10.1007/978-3-319-50257-1_72-1
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-50257-1
Online ISBN: 978-3-319-50257-1
eBook Packages: Springer Reference Physics and AstronomyReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics