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

Abstract 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 thermodynam...

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Autores principales:	Lukasz Rogal, Piotr Bobrowski, Fritz Körmann, Sergiy Divinski, Frank Stein, Blazej Grabowski
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ee34b90e5feb4492a34a70f9323cbea9
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spelling	oai:doaj.org-article:ee34b90e5feb4492a34a70f9323cbea92021-12-02T11:52:38ZComputationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy10.1038/s41598-017-02385-w2045-2322https://doaj.org/article/ee34b90e5feb4492a34a70f9323cbea92017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02385-whttps://doaj.org/toc/2045-2322Abstract 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.Lukasz RogalPiotr BobrowskiFritz KörmannSergiy DivinskiFrank SteinBlazej GrabowskiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Lukasz Rogal Piotr Bobrowski Fritz Körmann Sergiy Divinski Frank Stein Blazej Grabowski Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
description	Abstract 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.
format	article
author	Lukasz Rogal Piotr Bobrowski Fritz Körmann Sergiy Divinski Frank Stein Blazej Grabowski
author_facet	Lukasz Rogal Piotr Bobrowski Fritz Körmann Sergiy Divinski Frank Stein Blazej Grabowski
author_sort	Lukasz Rogal
title	Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
title_short	Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
title_full	Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
title_fullStr	Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
title_full_unstemmed	Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
title_sort	computationally-driven engineering of sublattice ordering in a hexagonal alhfsctizr high entropy alloy
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/ee34b90e5feb4492a34a70f9323cbea9
work_keys_str_mv	AT lukaszrogal computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy AT piotrbobrowski computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy AT fritzkormann computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy AT sergiydivinski computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy AT frankstein computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy AT blazejgrabowski computationallydrivenengineeringofsublatticeorderinginahexagonalalhfsctizrhighentropyalloy
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Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

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