Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

Abstract Recent experiments show that the chemical composition of body-centered cubic (bcc) refractory high entropy alloys (HEAs) can be tuned to enable transformation-induced plasticity (TRIP), which significantly improves the ductility of these alloys. This calls for an accurate and efficient meth...

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Autores principales:	Yuji Ikeda, Konstantin Gubaev, Jörg Neugebauer, Blazej Grabowski, Fritz Körmann
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/08fdff00afd74026b6d273e2858996da
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spelling	oai:doaj.org-article:08fdff00afd74026b6d273e2858996da2021-12-02T13:20:19ZChemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys10.1038/s41524-021-00502-y2057-3960https://doaj.org/article/08fdff00afd74026b6d273e2858996da2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00502-yhttps://doaj.org/toc/2057-3960Abstract Recent experiments show that the chemical composition of body-centered cubic (bcc) refractory high entropy alloys (HEAs) can be tuned to enable transformation-induced plasticity (TRIP), which significantly improves the ductility of these alloys. This calls for an accurate and efficient method to map the structural stability as a function of composition. A key challenge for atomistic simulations is to separate the structural transformation between the bcc and the ω phases from the intrinsic local lattice distortions in such chemically disordered alloys. To solve this issue, we develop a method that utilizes a symmetry analysis to detect differences in the crystal structures. Utilizing this method in combination with ab initio calculations, we demonstrate that local lattice distortions largely affect the phase stability of Ti–Zr–Hf–Ta and Ti–Zr–Nb–Hf–Ta HEAs. If relaxation effects are properly taken into account, the predicted compositions near the bcc–hcp energetic equilibrium are close to the experimental compositions, for which good strength and ductility due to the TRIP effect are observed.Yuji IkedaKonstantin GubaevJörg NeugebauerBlazej GrabowskiFritz KörmannNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (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 Yuji Ikeda Konstantin Gubaev Jörg Neugebauer Blazej Grabowski Fritz Körmann Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
description	Abstract Recent experiments show that the chemical composition of body-centered cubic (bcc) refractory high entropy alloys (HEAs) can be tuned to enable transformation-induced plasticity (TRIP), which significantly improves the ductility of these alloys. This calls for an accurate and efficient method to map the structural stability as a function of composition. A key challenge for atomistic simulations is to separate the structural transformation between the bcc and the ω phases from the intrinsic local lattice distortions in such chemically disordered alloys. To solve this issue, we develop a method that utilizes a symmetry analysis to detect differences in the crystal structures. Utilizing this method in combination with ab initio calculations, we demonstrate that local lattice distortions largely affect the phase stability of Ti–Zr–Hf–Ta and Ti–Zr–Nb–Hf–Ta HEAs. If relaxation effects are properly taken into account, the predicted compositions near the bcc–hcp energetic equilibrium are close to the experimental compositions, for which good strength and ductility due to the TRIP effect are observed.
format	article
author	Yuji Ikeda Konstantin Gubaev Jörg Neugebauer Blazej Grabowski Fritz Körmann
author_facet	Yuji Ikeda Konstantin Gubaev Jörg Neugebauer Blazej Grabowski Fritz Körmann
author_sort	Yuji Ikeda
title	Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
title_short	Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
title_full	Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
title_fullStr	Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
title_full_unstemmed	Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
title_sort	chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/08fdff00afd74026b6d273e2858996da
work_keys_str_mv	AT yujiikeda chemicallyinducedlocallatticedistortionsversusstructuralphasetransformationsincompositionallycomplexalloys AT konstantingubaev chemicallyinducedlocallatticedistortionsversusstructuralphasetransformationsincompositionallycomplexalloys AT jorgneugebauer chemicallyinducedlocallatticedistortionsversusstructuralphasetransformationsincompositionallycomplexalloys AT blazejgrabowski chemicallyinducedlocallatticedistortionsversusstructuralphasetransformationsincompositionallycomplexalloys AT fritzkormann chemicallyinducedlocallatticedistortionsversusstructuralphasetransformationsincompositionallycomplexalloys
_version_	1718393191727628288

Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

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