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Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method

Publication ,  Journal Article
Chepulskii, RV; Curtarolo, S
Published in: Applied Physics Letters
December 26, 2011

The low-temperature phase diagram of bulk Co-Pt is studied with a high-throughput ab-initio method. Global, hcp-, and fcc-restricted convex hulls are constructed to evaluate stable and metastable phases. It is found that fcc-L1 0 is energetically degenerate with hcp-B19. Both structures are unstable with respect to phase decomposition into hcp-D0 19 fcc-β 2 at low temperature. Furthermore, L1 0 is an adaptive structure on the fcc-restricted convex hull which relates to the low energies of antiphase boundaries. Fcc-L1 2 is energetically degenerate with fcc-D0 23 for both Co 3Pt and CoPt 3. L1 2-Co 3Pt and L1 0-CoPt belong to the fcc-restricted convex hull. They might stabilize above the Co hcp/fcc transition and remain kinetically frozen below. L1 2-CoPt 3 is energetically well above the convex hull. Its experimental observation may result from yet unexplained finite-temperature effects. © 2011 American Institute of Physics.

Duke Scholars

Published In

Applied Physics Letters

DOI

ISSN

0003-6951

Publication Date

December 26, 2011

Volume

99

Issue

26

Related Subject Headings

  • Applied Physics
  • 51 Physical sciences
  • 40 Engineering
  • 10 Technology
  • 09 Engineering
  • 02 Physical Sciences
 

Citation

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ICMJE
MLA
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Chepulskii, R. V., & Curtarolo, S. (2011). Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method. Applied Physics Letters, 99(26). https://doi.org/10.1063/1.3671992
Chepulskii, R. V., and S. Curtarolo. “Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method.” Applied Physics Letters 99, no. 26 (December 26, 2011). https://doi.org/10.1063/1.3671992.
Chepulskii RV, Curtarolo S. Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method. Applied Physics Letters. 2011 Dec 26;99(26).
Chepulskii, R. V., and S. Curtarolo. “Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method.” Applied Physics Letters, vol. 99, no. 26, Dec. 2011. Scopus, doi:10.1063/1.3671992.
Chepulskii RV, Curtarolo S. Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method. Applied Physics Letters. 2011 Dec 26;99(26).

Published In

Applied Physics Letters

DOI

ISSN

0003-6951

Publication Date

December 26, 2011

Volume

99

Issue

26

Related Subject Headings

  • Applied Physics
  • 51 Physical sciences
  • 40 Engineering
  • 10 Technology
  • 09 Engineering
  • 02 Physical Sciences