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Predicting crystal structure by merging data mining with quantum mechanics

Fischer, Christopher C., Tibbetts, Kevin J., Morgan, Dane, Ceder, Gerbrand·2006·Nature Materials

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Research works printed but not linked: 22

  1. Olson, G. Designing a new material world. Science 288, 993–998 (2000). · DOI · Paper page
  2. Nye, J. F. Physical Properties of Crystals (Oxford Univ. Press, Oxford, 1985).
  3. Wolverton, C., Yan, X.-Y., Vijayaraghavan, R. & Ozolinš, V. Incorporating first-principles energetics in computational thermodynamics approaches. Acta Mater. 50, 2187–2197 (2002). · DOI
  4. Asta, M., Ozolinš, V. & Woodward, C. A first-principles approach to modeling alloy phase equilibria. J. Mater. 53, 16–19 (2001).
  5. Curtarolo, S., Morgan, D. & Ceder, G. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys. CALPHAD 29, 163–211 (2005). · DOI · Paper page
  6. Ceder, G. Predicting properties from scratch. Science 280, 1099–1100 (1998). · DOI
  7. Pettifor, D. G. The structures of binary compounds: I. Phenomenological structure maps. J. Phys. C 19, 285–313 (1986). · DOI · Paper page
  8. Villars, P. A three-dimensional structural stability diagram for 998 binary AB intermetallic compounds. J. Less Common Met. 92, 215–238 (1983). · DOI · Paper page
  9. Morgan, D. & Ceder, G. in Handbook of Materials Modeling Vol. 1 (eds Catlow, R., Shercliff, H. & Yip, S.) 395–421 (Kluwer Academic, Dordrecht, 2005). · doi:10.1007/978-1-4020-3286-8_19
  10. Morgan, D., Rodgers, J. & Ceder, G. Automatic construction, implementation and assessment of Pettifor maps. J. Phys. C 15, 4361–4369 (2003).
  11. Russell, S. & Norvig, P. Artificial Intelligence: A Modern Approach (Prentice Hall, Upper Saddle River, 1995).
  12. Morita, T. Cluster variation method of cooperative phenomena and its generalization I. J. Phys. Soc. Japan 12, 753–755 (1957). · doi:10.1143/jpsj.12.753
  13. Villars, P. The Pauling File Inorganic Materials Database and Design System—Binaries Edition (CD-ROM) (ASM International, Ohio, 2002).
  14. Cover, T. M. & Thomas, J. A. Elements of Information Theory (Wiley, New York, 1991). · DOI · Paper page
  15. De Boer, F. R. Cohesion in Metals (North-Holland, Amsterdam, 1988).
  16. Prokof'ev, M. V., Kolesnichenko, V. E. & Karonik, V. V. Composition and structure of alloys in the Mg-Ag system near Mg3Ag . Inorg. Mater. 21, 1168–1170 (1985).
  17. Curtarolo, S., Morgan, D., Persson, K., Rodgers, J. & Ceder, G. Predicting crystal structures with data mining of quantum calculations. Phys. Rev. Lett. 91, 135503 (2003). · DOI · Paper page
  18. Stone, M. Cross-validatory choice and assessment of statistical predictions. J. R. Stat. Soc. B 36, 111–147 (1974). · DOI · Paper page
  19. Jaynes, E. T. Probability Theory: The Logic of Science (Cambridge Univ. Press, New York, 2003). · DOI · Paper page
  20. Cheeseman, P. & Stutz, J. in Advances in Knowledge Discovery and Data Mining (ed. Fayyad, U. M.et al.) 61–83 (AAAI Press, Menlo Park, California, 1996).
  21. Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996). · DOI · Paper page
  22. Methfessel, M. & Paxton, A. T. High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616–3621 (1989). · DOI · Paper page

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Metadata

Authors
Fischer, C. C., Tibbetts, K. J., Morgan, D., & Ceder, G.
Venue
Nature Materials
Published
2006-07-09
Volume
5
Issue
8
Pages
641-646
ISSN
  • 1476-1122 (ISSN-L)
  • 1476-4660
OpenAlex
W2000009216
Cited by
463
References
2
FWCI
9.55
Type
journal article
Language
en
Open access
closed
Licence

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CoChat. (2026). Citation check: Predicting crystal structure by merging data mining with quantum mechanics. https://app.cochat.ai/papers/10.1038/nmat1691
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Fischer, C. C., Tibbetts, K. J., Morgan, D., & Ceder, G. (2006). Predicting crystal structure by merging data mining with quantum mechanics. Nature Materials. https://doi.org/10.1038/nmat1691

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