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Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study

Published online by Cambridge University Press:  31 January 2011

Yongli Liu ,
Hong Li ,
Shaoqing Wang  and
Hengqiang Ye
Yongli Liu*
Affiliation:
Institute of Material Physics and Chemistry, Northeastern University, Shenyang 110004, China; and Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Shaoqing Wang
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Hengqiang Ye
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; and Electron Microscope Laboratory, Peking University, Beijing 100871, China
*
a) Address all correspondence to this author. e-mail: ylliu@imp.neu.edu.cn
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Abstract

Nb can improve the oxidation resistance of TiAl; however, the reported concomitant effects on the mechanical properties are controversial. Therefore, the effect of different Nb additions (0∼20.83 at.% Nb) on the lattice distortion as well as dislocation nucleation and mobility of TiAl were examined by density-functional theory calculations to solve the puzzle. The calculation of the formation energy and c/a ratio showed that Nb slightly decreases the phase stability and enhances the anisotropy. The variation of shearing energy barrier demonstrates an interesting staged strengthening effect of Nb on TiAl. Further analyses of the charge density difference and the partial density of states reveal that the physical origination is the electronic anisotropy, which is correlated with the Nb content and distribution.

Keywords

DislocationsElectronic structureSimulation
Type
Articles
Information
Journal of Materials Research , Volume 24 , Issue 10 , October 2009 , pp. 3165 - 3173
Copyright
Copyright © Materials Research Society 2009

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