Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides

Abstract The effect of mixed partial occupation of metal sites on the phase stability of the γ-Cr23−x Fe x C6 (x = 0–3) carbides is explored as function of composition and temperature. Ab initio calculations combined with statistical thermodynamics approaches reveal that the site occupation of the c...

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Autores principales:	Maaouia Souissi, Marcel H. F. Sluiter, Tetsuya Matsunaga, Masaaki Tabuchi, Michael J. Mills, Ryoji Sahara
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/42d25d40fbdf4b609e815388d85b500c
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spelling	oai:doaj.org-article:42d25d40fbdf4b609e815388d85b500c2021-12-02T11:41:15ZEffect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides10.1038/s41598-018-25642-y2045-2322https://doaj.org/article/42d25d40fbdf4b609e815388d85b500c2018-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25642-yhttps://doaj.org/toc/2045-2322Abstract The effect of mixed partial occupation of metal sites on the phase stability of the γ-Cr23−x Fe x C6 (x = 0–3) carbides is explored as function of composition and temperature. Ab initio calculations combined with statistical thermodynamics approaches reveal that the site occupation of the carbides may be incorrectly predicted when only the commonly used approach of full sublattice occupation is considered. We found that the γ-M23C6 structure can be understood as a familiar sodium chloride structure with positively charged rhombic dodecahedron (M(4a) M12 (48h)) and negatively charged cubo-octahedron (M8 (32f) C6 (24e)) super-ion clusters, together with interstitial metal atoms at the 8c sites. The stability of the partially occupied phase can be easily rationalized on the basis of a super-ion analysis of the carbide phase. This new understanding of γ-M23C6 carbides may facilitate further development of high-chromium heat-resistant steels.Maaouia SouissiMarcel H. F. SluiterTetsuya MatsunagaMasaaki TabuchiMichael J. MillsRyoji SaharaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Maaouia Souissi Marcel H. F. Sluiter Tetsuya Matsunaga Masaaki Tabuchi Michael J. Mills Ryoji Sahara Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
description	Abstract The effect of mixed partial occupation of metal sites on the phase stability of the γ-Cr23−x Fe x C6 (x = 0–3) carbides is explored as function of composition and temperature. Ab initio calculations combined with statistical thermodynamics approaches reveal that the site occupation of the carbides may be incorrectly predicted when only the commonly used approach of full sublattice occupation is considered. We found that the γ-M23C6 structure can be understood as a familiar sodium chloride structure with positively charged rhombic dodecahedron (M(4a) M12 (48h)) and negatively charged cubo-octahedron (M8 (32f) C6 (24e)) super-ion clusters, together with interstitial metal atoms at the 8c sites. The stability of the partially occupied phase can be easily rationalized on the basis of a super-ion analysis of the carbide phase. This new understanding of γ-M23C6 carbides may facilitate further development of high-chromium heat-resistant steels.
format	article
author	Maaouia Souissi Marcel H. F. Sluiter Tetsuya Matsunaga Masaaki Tabuchi Michael J. Mills Ryoji Sahara
author_facet	Maaouia Souissi Marcel H. F. Sluiter Tetsuya Matsunaga Masaaki Tabuchi Michael J. Mills Ryoji Sahara
author_sort	Maaouia Souissi
title	Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
title_short	Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
title_full	Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
title_fullStr	Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
title_full_unstemmed	Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides
title_sort	effect of mixed partial occupation of metal sites on the phase stability of γ-cr23− x fe x c6 (x = 0–3) carbides
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/42d25d40fbdf4b609e815388d85b500c
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Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides

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