$First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals$
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First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals

Abstract We studied the effects of important ternary elements, such as Cr, Nb, and V, on the plasticity of $$\upgamma $$ γ -TiAl crystals by calculating the point defect formation energy and the change in the generalized stacking fault energy (GSFE) surface from first-principles calculations. For al...

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Autores principales:	Taegu Lee, Seong-Woong Kim, Ji Young Kim, Won-Seok Ko, Seunghwa Ryu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/34cff43af22e4c67b36e77d144cfdb45
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spelling	oai:doaj.org-article:34cff43af22e4c67b36e77d144cfdb452021-12-02T12:33:15ZFirst-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals10.1038/s41598-020-77891-52045-2322https://doaj.org/article/34cff43af22e4c67b36e77d144cfdb452020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-77891-5https://doaj.org/toc/2045-2322Abstract We studied the effects of important ternary elements, such as Cr, Nb, and V, on the plasticity of $$\upgamma $$ γ -TiAl crystals by calculating the point defect formation energy and the change in the generalized stacking fault energy (GSFE) surface from first-principles calculations. For all three elements, the point defect formation energies of the substitutional defects are lower in the Ti site than in the Al site, which implies that substitution on the Ti site is energetically more stable. We computed the GSFE surfaces with and without a substitutional solute and obtained the ideal critical resolved shear stress (ICRSS) of each partial slip. The change in the GSFE surface indicates that the substitution of Ti with Cr, Nb, or V results in an increase in the yield strength because the ICRSS of the superlattice intrinsic stacking fault (SISF) partial slip increases. Interestingly, we find that Cr substitution on an Al site could occur owing to the small difference between the substitutional defect formation energies of the Ti and Al sites. In that case, the reduction of ICRSSs of the SISF partial slip and twinning would lead to improved twinnability. We discuss the implications of the computational predictions by comparing them with experimental results in the literature.Taegu LeeSeong-Woong KimJi Young KimWon-Seok KoSeunghwa RyuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-12 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Taegu Lee Seong-Woong Kim Ji Young Kim Won-Seok Ko Seunghwa Ryu First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
description	Abstract We studied the effects of important ternary elements, such as Cr, Nb, and V, on the plasticity of $$\upgamma $$ γ -TiAl crystals by calculating the point defect formation energy and the change in the generalized stacking fault energy (GSFE) surface from first-principles calculations. For all three elements, the point defect formation energies of the substitutional defects are lower in the Ti site than in the Al site, which implies that substitution on the Ti site is energetically more stable. We computed the GSFE surfaces with and without a substitutional solute and obtained the ideal critical resolved shear stress (ICRSS) of each partial slip. The change in the GSFE surface indicates that the substitution of Ti with Cr, Nb, or V results in an increase in the yield strength because the ICRSS of the superlattice intrinsic stacking fault (SISF) partial slip increases. Interestingly, we find that Cr substitution on an Al site could occur owing to the small difference between the substitutional defect formation energies of the Ti and Al sites. In that case, the reduction of ICRSSs of the SISF partial slip and twinning would lead to improved twinnability. We discuss the implications of the computational predictions by comparing them with experimental results in the literature.
format	article
author	Taegu Lee Seong-Woong Kim Ji Young Kim Won-Seok Ko Seunghwa Ryu
author_facet	Taegu Lee Seong-Woong Kim Ji Young Kim Won-Seok Ko Seunghwa Ryu
author_sort	Taegu Lee
title	First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
title_short	First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
title_full	First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
title_fullStr	First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
title_full_unstemmed	First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals
title_sort	first-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -tial crystals
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/34cff43af22e4c67b36e77d144cfdb45
work_keys_str_mv	AT taegulee firstprinciplesstudyoftheternaryeffectsontheplasticityofupgammagtialcrystals AT seongwoongkim firstprinciplesstudyoftheternaryeffectsontheplasticityofupgammagtialcrystals AT jiyoungkim firstprinciplesstudyoftheternaryeffectsontheplasticityofupgammagtialcrystals AT wonseokko firstprinciplesstudyoftheternaryeffectsontheplasticityofupgammagtialcrystals AT seunghwaryu firstprinciplesstudyoftheternaryeffectsontheplasticityofupgammagtialcrystals
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First-principles study of the ternary effects on the plasticity of $$\upgamma $$ γ -TiAl crystals

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