Elastic and thermodynamic properties of the Ti2AlNb orthorhombic phase from first-principles calculations - Details

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Abstract：

Ti2AlNb-based　alloy　with　a　dominated　orthorhombic　phase　is　one　of　the　most　promising　high-temperature　structural　materials.　In　this　work,　the　equilibrium　volume,　elastic,　and　thermodynamic　properties　of　the　ordered　O　phase　with　stoichiometric　Ti2AlNb　were　predicted　under　different　temperatures　using　first-principles　calculations　based　on　density　functional　theory　combined　with　quasi-harmonic　approximation　(QHA).　With　the　increase　of　temperature　from　0　to　1300　K,　the　elastic　properties　decrease　moderately　and　the　bonding　strength　weakens　slightly.　The　intrinsic　properties　of　the　Ti2AlNb　O　phase　are　ductile　at　all　temperature　considered.　In　order　to　explore　the　evolution　mechanism　of　the　temperature-dependent　elastic　properties　further,　the　density　of　state　(DOS)　has　been　analyzed.　The　stoichiometric　Ti2AlNb　O　phase　shows　good　high-temperature　mechanical　and　thermal　stability,　which　is　a　kind　of　potential　high-temperature　alloy　applied　in　aeronautics　industries.　©　2017　WILEY-VCH　Verlag　GmbH　&　Co.　KGaA,　Weinheim

Keyword：

Aluminum alloys Calculations Chemical bonds Density functional theory Elasticity Niobium alloys Temperature Ternary alloys Thermodynamic properties Titanium alloys

Community：

[ 1 ] [Hu, Kangming]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 2 ] [Huang, Jinchang]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 3 ] [Wei, Zhenyi]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 4 ] [Peng, Qiong]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 5 ] [Xie, Zheyu]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 6 ] [Sa, Baisheng]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China
[ 7 ] [Wu, Bo]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou; 350100, China

Reprint 's Address：

[wu, bo]multiscale computational materials facility, college of materials science and engineering, fuzhou university, university park, fuzhou; 350100, china

Email：

wubo@fzu.edu.cn

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Source ：

Physica Status Solidi (B) Basic Research

ISSN： 0370-1972

Year： 2017

Issue： 6

Volume： 254

1 . 7 2 9

JCR@2017

1 . 5 0 0

JCR@2023

ESI HC Threshold：170

JCR Journal Grade：3

CAS Journal Grade：4

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 16

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 1

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