Prediction of the site ordering behaviours of elements in C15 NbCr 2 -based intermetallics by combining thermodynamic model with ab-initio calculation - Details

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Abstract：

The　ordering　behaviours　of　the　transition　metal　elements　in　NbCr　2　-based　alloys　were　predicted　by　combining　thermodynamic　model　with　ab-initio　calculation.　The　predicted　results　show　that　for　the　ternary　alloying　elements　in　C15-type　NbCr　2　-based　alloy　64Cr-32Nb-4M　(M　=　Cr,　Hf,　Mn,　Mo,　Nb,　Ta,　Ti,　V,　W　or　Zr),　Mn　atoms　occupy　only　Cr　sublattices　(16d)　and　Hf,　Ta,　Ti　and　Zr　atoms　always　prefer　to　occupy　the　Nb　sublattices　(8a).　It　is　also　found　that　the　site　preference　of　alloying　elements　Hf,　Ta,　Ti,　Zr,　or　Mn　are　independent　of　the　x　Cr　/x　Nb　(atomic　ratio)　and　heat　treatment　temperature,　while　the　site　preferences　of　V,　Mo　or　W　depend　on　those.　Present　predicted　results　agree　considerably　with　the　available　literatures,　and　some　disagreements　were　also　argued　in　this　paper,　i.e.,　in　some　literatures,　alloying　element　V　atoms　always　prefer　to　16d　sublattices　and　Ti　atoms　vary　strongly　with　the　alloy　composition　(x　Cr　/x　Nb　)　and　heat　treatment　temperature.　©　2012　Elsevier　Ltd.　All　rights　reserved.

Keyword：

A ab-initio calculations Laves phase; B Order/disorder transformations; B Site occupancy; E Thermodynamic and thermochemical properties; D

Community：

[ 1 ] [Wu, B.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 2 ] [Liu, H.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 3 ] [Huang, C.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 4 ] [Wang, M.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 5 ] [Su, L.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 6 ] [Zhao, C.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 7 ] [Zhou, Z.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 8 ] [Xiong, Y.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 9 ] [Wu, Y.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 10 ] [Shao, Y.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China
[ 11 ] [Zhou, B.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China

Reprint 's Address：

[Wu, B.]College of Materials Science and Engineering, Fuzhou University, University Park, 350100 Fuzhou, China

Email：

drwubo@hotmail.com

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Source ：

Intermetallics

ISSN： 0966-9795

Year： 2013

Volume： 35

Page： 104-109

2 . 1 1 9

JCR@2013

4 . 4 0 0

JCR@2023

JCR Journal Grade：1

CAS Journal Grade：2

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count： 18

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 1

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