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


Journal Article

© 2018 Acta Materialia Inc. 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.

Full Text

Duke Authors

Cited Authors

  • Lederer, Y; Toher, C; Vecchio, KS; Curtarolo, S

Published Date

  • October 15, 2018

Published In

Volume / Issue

  • 159 /

Start / End Page

  • 364 - 383

International Standard Serial Number (ISSN)

  • 1359-6454

Digital Object Identifier (DOI)

  • 10.1016/j.actamat.2018.07.042

Citation Source

  • Scopus