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Structure maps for hcp metals from first-principles calculations

Publication ,  Journal Article
Levy, O; Hart, GLW; Curtarolo, S
Published in: Physical Review B - Condensed Matter and Materials Physics
May 10, 2010

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high-throughput methods opens the possibility to enhance these empirical structure maps by ab initio calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase separating. In these enhanced maps, the clusters of noncompound-forming systems are much smaller than indicated by the empirical results alone. © 2010 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 10, 2010

Volume

81

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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ICMJE
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Levy, O., Hart, G. L. W., & Curtarolo, S. (2010). Structure maps for hcp metals from first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 81(17). https://doi.org/10.1103/PhysRevB.81.174106
Levy, O., G. L. W. Hart, and S. Curtarolo. “Structure maps for hcp metals from first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics 81, no. 17 (May 10, 2010). https://doi.org/10.1103/PhysRevB.81.174106.
Levy O, Hart GLW, Curtarolo S. Structure maps for hcp metals from first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2010 May 10;81(17).
Levy, O., et al. “Structure maps for hcp metals from first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics, vol. 81, no. 17, May 2010. Scopus, doi:10.1103/PhysRevB.81.174106.
Levy O, Hart GLW, Curtarolo S. Structure maps for hcp metals from first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2010 May 10;81(17).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 10, 2010

Volume

81

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences