Ordering behavior of ThMn12-type intermetallics YFe10-xSix by using thermodynamic model - Details

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Abstract：

Based　on　the　fundamental　thermodynamic　principles,　the　ordering　behavior　of　the　ThMn12-type　intermetallics　YFe10-xSix　were　studied　by　using　a　general　four-sublattice　model　supported　with　first-principles　total-energy　calculations.　The　results　of　YFe10.2Si1.8　and　YFe10Si2　showed　that　the　2a　sublattices　were　fully　occupied　by　rare　earth　elements　Y,　and　8i　sublattices　were　also　fully　occupied　by　Fe　atoms,　while　8f　and　8j　sublattices　were　shared　by　Fe　and　Si　atoms.　Meanwhile,　the　Si　atoms　prefered　to　occupy　8f　sublattices.　The　site　occupying　fractions　of　all　atoms　in　the　YFe10-xSix　intermetallics　were　not　affected　by　the　heat　treatment　(aging)　temperature.　The　predicted　results　agreed　well　with　the　recent　experimental　results.　And　we　clarified　that　the　YFe10Si2　alloy　consisted　of　the　YFe10.2Si1.8　phase　with　ThMn12-type　structure　and　α-(Fe,　Si)　solid　solution　phase　rather　than　single　YFe10Si2　phase　with　ThMn12-type　structure.

Keyword：

First-principles calculations; Ordering behavior; Rare-earth intermetallics; Thermodynamic model

Community：

[ 1 ] [Zhang, C.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Zhang, L.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Wu, B.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 4 ] [Ye, G.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Chen, T.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 6 ] [Zheng, Y.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 7 ] [Wang, C.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China

Reprint 's Address：

吴波
[Wu, B.]School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China

Email：

wubo@fzu.edu.cn

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Source ：

Journal of the Chinese Rare Earth Society

ISSN： 1000-4343

CN： 11-2365/TG

Year： 2011

Issue： 2

Volume： 29

Page： 146-151

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 0

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材料科学与工程学院本学院/部未明确归属的数据

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