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The search for high entropy alloys: A high-throughput ab-initio approach

Publication ,  Journal Article
Lederer, Y; Toher, C; Vecchio, KS; Curtarolo, S
Published in: Acta Materialia
October 15, 2018

While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting “in silico” the solid solution forming ability of multi-component systems remains yet to be developed. In this article, we propose a novel high-throughput approach, called “LTVC” for estimating the transition temperature of a solid solution: ab-initio energies are incorporated into a mean field statistical mechanical model where an order parameter follows the evolution of disorder. The LTVC method is corroborated by Monte Carlo simulations and the results from the current most reliable data for binary, ternary, quaternary and quinary systems (96.6%; 90.7%; 100% and 100%, of correct solid solution predictions, respectively). By scanning through the many thousands of systems available in the AFLOW consortium repository, it is possible to predict a plethora of previously unknown potential quaternary and quinary solid solutions for future experimental validation.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

October 15, 2018

Volume

159

Start / End Page

364 / 383

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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Lederer, Y., Toher, C., Vecchio, K. S., & Curtarolo, S. (2018). The search for high entropy alloys: A high-throughput ab-initio approach. Acta Materialia, 159, 364–383. https://doi.org/10.1016/j.actamat.2018.07.042
Lederer, Y., C. Toher, K. S. Vecchio, and S. Curtarolo. “The search for high entropy alloys: A high-throughput ab-initio approach.” Acta Materialia 159 (October 15, 2018): 364–83. https://doi.org/10.1016/j.actamat.2018.07.042.
Lederer Y, Toher C, Vecchio KS, Curtarolo S. The search for high entropy alloys: A high-throughput ab-initio approach. Acta Materialia. 2018 Oct 15;159:364–83.
Lederer, Y., et al. “The search for high entropy alloys: A high-throughput ab-initio approach.” Acta Materialia, vol. 159, Oct. 2018, pp. 364–83. Scopus, doi:10.1016/j.actamat.2018.07.042.
Lederer Y, Toher C, Vecchio KS, Curtarolo S. The search for high entropy alloys: A high-throughput ab-initio approach. Acta Materialia. 2018 Oct 15;159:364–383.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

October 15, 2018

Volume

159

Start / End Page

364 / 383

Related Subject Headings

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