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A computational high-throughput search for new ternary superalloys

Publication ,  Journal Article
Nyshadham, C; Oses, C; Hansen, JE; Takeuchi, I; Curtarolo, S; Hart, GLW
Published in: Acta Materialia
January 1, 2017

In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening effect of a coherent L12 phase, which is in two-phase equilibrium with the fcc matrix. Inspired by this unexpected discovery of an L12 ternary phase, we performed a first-principles search through 2224 ternary metallic systems for analogous precipitate-hardening phases of the form X3[A0.5,B0.5], where X = Ni, Co, or Fe, and [A,B] = Li, Be, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Ga, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, or Tl. We found 102 systems that have a smaller decomposition energy and a lower formation enthalpy than the Co3(Al, W) superalloy. They have a stable two-phase equilibrium with the host matrix within the concentration range 0 < x < 1 (X3[Ax,B1−x]) and have a relative lattice mismatch with the host matrix of less than or equal to 5%. These new candidates, narrowed from 2224 systems, suggest possible experimental exploration for identifying new superalloys. Of these 102 systems, 37 are new; they have no reported phase diagrams in standard databases. Based on cost, experimental difficulty, and toxicity, we limit these 37 to a shorter list of six promising candidates of immediate interest. Our calculations are consistent with current experimental literature where data exists.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

January 1, 2017

Volume

122

Start / End Page

438 / 447

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

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Nyshadham, C., Oses, C., Hansen, J. E., Takeuchi, I., Curtarolo, S., & Hart, G. L. W. (2017). A computational high-throughput search for new ternary superalloys. Acta Materialia, 122, 438–447. https://doi.org/10.1016/j.actamat.2016.09.017
Nyshadham, C., C. Oses, J. E. Hansen, I. Takeuchi, S. Curtarolo, and G. L. W. Hart. “A computational high-throughput search for new ternary superalloys.” Acta Materialia 122 (January 1, 2017): 438–47. https://doi.org/10.1016/j.actamat.2016.09.017.
Nyshadham C, Oses C, Hansen JE, Takeuchi I, Curtarolo S, Hart GLW. A computational high-throughput search for new ternary superalloys. Acta Materialia. 2017 Jan 1;122:438–47.
Nyshadham, C., et al. “A computational high-throughput search for new ternary superalloys.” Acta Materialia, vol. 122, Jan. 2017, pp. 438–47. Scopus, doi:10.1016/j.actamat.2016.09.017.
Nyshadham C, Oses C, Hansen JE, Takeuchi I, Curtarolo S, Hart GLW. A computational high-throughput search for new ternary superalloys. Acta Materialia. 2017 Jan 1;122:438–447.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

January 1, 2017

Volume

122

Start / End Page

438 / 447

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics