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AFLOW: An automatic framework for high-throughput materials discovery

Publication ,  Journal Article
Curtarolo, S; Setyawan, W; Hart, GLW; Jahnatek, M; Chepulskii, RV; Taylor, RH; Wang, S; Xue, J; Yang, K; Levy, O; Mehl, MJ; Stokes, HT ...
Published in: Computational Materials Science
June 1, 2012

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present Aflow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The Aflow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization. © 2012 Elsevier B.V. All rights reserved.

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Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

June 1, 2012

Volume

58

Start / End Page

218 / 226

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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Curtarolo, S., Setyawan, W., Hart, G. L. W., Jahnatek, M., Chepulskii, R. V., Taylor, R. H., … Morgan, D. (2012). AFLOW: An automatic framework for high-throughput materials discovery. Computational Materials Science, 58, 218–226. https://doi.org/10.1016/j.commatsci.2012.02.005
Curtarolo, S., W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, et al. “AFLOW: An automatic framework for high-throughput materials discovery.” Computational Materials Science 58 (June 1, 2012): 218–26. https://doi.org/10.1016/j.commatsci.2012.02.005.
Curtarolo S, Setyawan W, Hart GLW, Jahnatek M, Chepulskii RV, Taylor RH, et al. AFLOW: An automatic framework for high-throughput materials discovery. Computational Materials Science. 2012 Jun 1;58:218–26.
Curtarolo, S., et al. “AFLOW: An automatic framework for high-throughput materials discovery.” Computational Materials Science, vol. 58, June 2012, pp. 218–26. Scopus, doi:10.1016/j.commatsci.2012.02.005.
Curtarolo S, Setyawan W, Hart GLW, Jahnatek M, Chepulskii RV, Taylor RH, Wang S, Xue J, Yang K, Levy O, Mehl MJ, Stokes HT, Demchenko DO, Morgan D. AFLOW: An automatic framework for high-throughput materials discovery. Computational Materials Science. 2012 Jun 1;58:218–226.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

June 1, 2012

Volume

58

Start / End Page

218 / 226

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics