Cargando…

On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC

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

Descripción completa

Detalles Bibliográficos
Autores principales: Duong, Thien C., Talapatra, Anjana, Son, Woongrak, Radovic, Miladin, Arróyave, Raymundo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5506059/
https://www.ncbi.nlm.nih.gov/pubmed/28698619
http://dx.doi.org/10.1038/s41598-017-05463-1
_version_ 1783249514785669120
author Duong, Thien C.
Talapatra, Anjana
Son, Woongrak
Radovic, Miladin
Arróyave, Raymundo
author_facet Duong, Thien C.
Talapatra, Anjana
Son, Woongrak
Radovic, Miladin
Arróyave, Raymundo
author_sort Duong, Thien C.
collection PubMed
description The quest towards expansion of the M(n+1)AX(n) design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M(n+1)AX(n) end members. Going beyond the nominal M(n+1)AX(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 Ti(2)AlC-Cr(2)AlC 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+1)AX(n) systems with unprecedented properties.
format Online
Article
Text
id pubmed-5506059
institution National Center for Biotechnology Information
language English
publishDate 2017
publisher Nature Publishing Group UK
record_format MEDLINE/PubMed
spelling pubmed-55060592017-07-13 On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC Duong, Thien C. Talapatra, Anjana Son, Woongrak Radovic, Miladin Arróyave, Raymundo Sci Rep Article The quest towards expansion of the M(n+1)AX(n) design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M(n+1)AX(n) end members. Going beyond the nominal M(n+1)AX(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 Ti(2)AlC-Cr(2)AlC 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+1)AX(n) systems with unprecedented properties. Nature Publishing Group UK 2017-07-11 /pmc/articles/PMC5506059/ /pubmed/28698619 http://dx.doi.org/10.1038/s41598-017-05463-1 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Duong, Thien C.
Talapatra, Anjana
Son, Woongrak
Radovic, Miladin
Arróyave, Raymundo
On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title_full On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title_fullStr On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title_full_unstemmed On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title_short On the stochastic phase stability of Ti(2)AlC-Cr(2)AlC
title_sort on the stochastic phase stability of ti(2)alc-cr(2)alc
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5506059/
https://www.ncbi.nlm.nih.gov/pubmed/28698619
http://dx.doi.org/10.1038/s41598-017-05463-1
work_keys_str_mv AT duongthienc onthestochasticphasestabilityofti2alccr2alc
AT talapatraanjana onthestochasticphasestabilityofti2alccr2alc
AT sonwoongrak onthestochasticphasestabilityofti2alccr2alc
AT radovicmiladin onthestochasticphasestabilityofti2alccr2alc
AT arroyaveraymundo onthestochasticphasestabilityofti2alccr2alc