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

Affiliation of Author(s):材料科学与技术学院

Journal:RARE METAL MATERIALS AND ENGINEERING

Key Words:intermetallic compound first-principle site substitution electronic structure

Abstract:Site substitution of Y and the super -cell systems of gamma-TiAI 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, TiAI(2)Y, Ti3Al4Y, Ti7Al8Y and Ti15Al6Y were obtained. The results show that Y prefers to be a substitute for Ti in mu-TiAl alloy. The addition of Y increases both lattice distortion of mu-TiAI 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 mu-TiAI.

ISSN No.:1002-185X

Translation or Not:no

Date of Publication:2017-02-01

Co-author:Xia Jinjiao,Miao Qiang,Ren Beilei,Han Peide

Correspondence Author:lwp

Date of Publication:2017-02-01