Visualizing temperature-dependent phase stability in high entropy alloys

Abstract High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is...

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Autores principales:	Daniel Evans, Jiadong Chen, George Bokas, Wei Chen, Geoffroy Hautier, Wenhao Sun
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/18d31f47187b49b1a9226bfe99a59729
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spelling	oai:doaj.org-article:18d31f47187b49b1a9226bfe99a597292021-12-02T18:14:22ZVisualizing temperature-dependent phase stability in high entropy alloys10.1038/s41524-021-00626-12057-3960https://doaj.org/article/18d31f47187b49b1a9226bfe99a597292021-09-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00626-1https://doaj.org/toc/2057-3960Abstract High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require (N – 1) spatial dimensions to represent an N-component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.Daniel EvansJiadong ChenGeorge BokasWei ChenGeoffroy HautierWenhao SunNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Daniel Evans Jiadong Chen George Bokas Wei Chen Geoffroy Hautier Wenhao Sun Visualizing temperature-dependent phase stability in high entropy alloys
description	Abstract High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require (N – 1) spatial dimensions to represent an N-component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.
format	article
author	Daniel Evans Jiadong Chen George Bokas Wei Chen Geoffroy Hautier Wenhao Sun
author_facet	Daniel Evans Jiadong Chen George Bokas Wei Chen Geoffroy Hautier Wenhao Sun
author_sort	Daniel Evans
title	Visualizing temperature-dependent phase stability in high entropy alloys
title_short	Visualizing temperature-dependent phase stability in high entropy alloys
title_full	Visualizing temperature-dependent phase stability in high entropy alloys
title_fullStr	Visualizing temperature-dependent phase stability in high entropy alloys
title_full_unstemmed	Visualizing temperature-dependent phase stability in high entropy alloys
title_sort	visualizing temperature-dependent phase stability in high entropy alloys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/18d31f47187b49b1a9226bfe99a59729
work_keys_str_mv	AT danielevans visualizingtemperaturedependentphasestabilityinhighentropyalloys AT jiadongchen visualizingtemperaturedependentphasestabilityinhighentropyalloys AT georgebokas visualizingtemperaturedependentphasestabilityinhighentropyalloys AT weichen visualizingtemperaturedependentphasestabilityinhighentropyalloys AT geoffroyhautier visualizingtemperaturedependentphasestabilityinhighentropyalloys AT wenhaosun visualizingtemperaturedependentphasestabilityinhighentropyalloys
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Visualizing temperature-dependent phase stability in high entropy alloys

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