First-principles Study on Electronic Structure of γ-TiAl Alloy Doped with Y

Affiliation of Author(s):材料科学与技术学院

Journal:Xiyou Jinshu Cailiao Yu Gongcheng

Abstract:Site substitution of Y and the super-cell systems of γ-TiAl doped with Y were investigated by the first-principle plane-wave pseudopotential method based on density functional theory. The geometric and electronic structures, formation energy, Mulliken and bond population of Ti2Al2, TiAl2Y, Ti3Al4Y, Ti7Al8Y and Ti15Al16Y were obtained. The results show that Y prefers to be a substitute for Ti in γ-TiAl alloy. The addition of Y increases both lattice distortion of γ-TiAl and forming ability of the doped lattice. Moreover, the proportion of covalent properties increases first and then descends with increasing of Y doping content. Ti15Al16Y has the weakest covalent properties, in favor of improving the brittleness of γ-TiAl. © 2017, Science Press. All right reserved.

Volume:46

Issue:2

Page Number:421-426

ISSN No.:1002-185X

Translation or Not:no

Date of Publication:2017-02-01

Included Journals:EI

Correspondence Author:Xia, Jinjiao

Date of Publication:2017-02-01