Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

Lukasz Rogal, Piotr Bobrowski, F.H.W. Kormann, Sergiy Divinski, Frank Stein, Blazej Grabowski

Research output: Contribution to journalArticleScientificpeer-review

27 Citations (Scopus)
60 Downloads (Pure)


Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we apply an experimentally verified, combined thermodynamic and first-principles design strategy to reverse the traditional approach and to generate a new type of hcp Al-Hf-Sc-Ti-Zr high entropy alloy with a hitherto unique structure. A phase diagram analysis narrows down the large compositional space to a well-defined set of candidates. First-principles calculations demonstrate the energetic preference of an ordered superstructure over the competing disordered solid solutions. The chief ingredient is the Al concentration, which can be tuned to achieve a D019 ordering on the hexagonal lattice. The computationally designed D019 superstructure is experimentally confirmed by transmission electron microscopy and X-ray studies. Our scheme enables the exploration of a new class of high entropy alloys.

Original languageEnglish
Article number2209
Number of pages14
JournalScientific Reports
Publication statusPublished - 2017


  • Atomistic models
  • Design, synthesis and processing
  • Metals and alloys

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