On the stochastic phase stability of Ti2AlC-Cr2AlC

Abstract The quest towards expansion of the M n+1AX n design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M n+1AX n end members. Going beyond the nominal M n+1AX n compounds enables not only fine tuning of existing propertie...

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Autores principales:	Thien C. Duong, Anjana Talapatra, Woongrak Son, Miladin Radovic, Raymundo Arróyave
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e7bf4995585244398610bcc8be115435
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spelling	oai:doaj.org-article:e7bf4995585244398610bcc8be1154352021-12-02T16:08:22ZOn the stochastic phase stability of Ti2AlC-Cr2AlC10.1038/s41598-017-05463-12045-2322https://doaj.org/article/e7bf4995585244398610bcc8be1154352017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05463-1https://doaj.org/toc/2045-2322Abstract The quest towards expansion of the M n+1AX n design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M n+1AX n end members. Going beyond the nominal M n+1AX n compounds enables not only fine tuning of existing properties but also entirely new functionality. This search, however, has been mostly done through painstaking experiments as knowledge of the phase stability of the relevant systems is rather scarce. In this work, we report the first attempt to evaluate the finite-temperature pseudo-binary phase diagram of the Ti2AlC-Cr2AlC via first-principles-guided Bayesian CALPHAD framework that accounts for uncertainties not only in ab initio calculations and thermodynamic models but also in synthesis conditions in reported experiments. The phase stability analyses are shown to have good agreement with previous experiments. The work points towards a promising way of investigating phase stability in other MAX Phase systems providing the knowledge necessary to elucidate possible synthesis routes for M n+1AX n systems with unprecedented properties.Thien C. DuongAnjana TalapatraWoongrak SonMiladin RadovicRaymundo ArróyaveNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-13 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Thien C. Duong Anjana Talapatra Woongrak Son Miladin Radovic Raymundo Arróyave On the stochastic phase stability of Ti2AlC-Cr2AlC
description	Abstract The quest towards expansion of the M n+1AX n design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M n+1AX n end members. Going beyond the nominal M n+1AX n compounds enables not only fine tuning of existing properties but also entirely new functionality. This search, however, has been mostly done through painstaking experiments as knowledge of the phase stability of the relevant systems is rather scarce. In this work, we report the first attempt to evaluate the finite-temperature pseudo-binary phase diagram of the Ti2AlC-Cr2AlC via first-principles-guided Bayesian CALPHAD framework that accounts for uncertainties not only in ab initio calculations and thermodynamic models but also in synthesis conditions in reported experiments. The phase stability analyses are shown to have good agreement with previous experiments. The work points towards a promising way of investigating phase stability in other MAX Phase systems providing the knowledge necessary to elucidate possible synthesis routes for M n+1AX n systems with unprecedented properties.
format	article
author	Thien C. Duong Anjana Talapatra Woongrak Son Miladin Radovic Raymundo Arróyave
author_facet	Thien C. Duong Anjana Talapatra Woongrak Son Miladin Radovic Raymundo Arróyave
author_sort	Thien C. Duong
title	On the stochastic phase stability of Ti2AlC-Cr2AlC
title_short	On the stochastic phase stability of Ti2AlC-Cr2AlC
title_full	On the stochastic phase stability of Ti2AlC-Cr2AlC
title_fullStr	On the stochastic phase stability of Ti2AlC-Cr2AlC
title_full_unstemmed	On the stochastic phase stability of Ti2AlC-Cr2AlC
title_sort	on the stochastic phase stability of ti2alc-cr2alc
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/e7bf4995585244398610bcc8be115435
work_keys_str_mv	AT thiencduong onthestochasticphasestabilityofti2alccr2alc AT anjanatalapatra onthestochasticphasestabilityofti2alccr2alc AT woongrakson onthestochasticphasestabilityofti2alccr2alc AT miladinradovic onthestochasticphasestabilityofti2alccr2alc AT raymundoarroyave onthestochasticphasestabilityofti2alccr2alc
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On the stochastic phase stability of Ti2AlC-Cr2AlC

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