[2] [2] Benedek R, Van de Walle A, Gerstl S S A, et al. Partitioning of solutes in multiphase Ti-Al alloys［J］.Phys. Rev. B,2005,71(9): 094201/1-12.

[4] [4] Music D, Schneider J. Effect of transition metal additives on electronic structure and elastic properties of TiAl and Ti3Al［J］.Phys. Rev. B,2006,74(17): 174110.

[5] [5] Tian W H, Nemoto M. Effect of carbon addition on the microstructures and mechanical properties of γ-TiAl alloys［J］.Intermetallics,1997,5(3): 237-244.

[6] [6] Juarez L F Da Silva, Catherine Stampfl, Matthias Scheffler. Converged properties of clean metal surfaces by all-electron first-principles calculations［J］.Surf. Sci.,2006,600(3): 703-715.

[8] [8] Xu D S, Li D, Hu Z Q. Electronic structure and toughening effect of Nb on intermetallic compound Ti3Al［J］.Acta Metallurgica Sinica,1993,29(8): A349-A353.

[10] [10] Damien Connetable. Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10systems［J］.Int. J. Hydrogen Energy,2019,44: 32307-32322.

[11] [11] Alexander V Bakulin, Stephen Hocker, Siegfried Schmauder, et al. Impurity influence on the oxygen adsorption on Ti3Al (0001) surface［J］.Appl. Surf. Sci.,2019,487: 898-906.

[12] [12] Zhang X M, Yu Z M, Zhu Z M, et al. Nodal loop and nodal surface states in the Ti3Al family of material［J］.Phys. Rev. B,2018,97: 235150.

[14] [14] Wei L J, Guo J X, Dai X, et al. First-principles calculations of oxygen adsorption on the Ti3Al (0001) surface［J］.Surf. Interface Anal.,2016, DOI 10.1002/sia.6043.

[15] [15] Wei L J, Guo J X, Dai X H, et al. Adsorption and dissociation of O2on Ti3Al (0001) studied by first-principles［J］.Surf. Rev. Lett.,2015,22(4): 1550053/1-7.

[16] [16] Liu S Y, Liu S Y, Li D J, et al. Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics［J］.Phys. Chem. Chem. Phys.,2012,14: 11160-11166.

[17] [17] Segall M D, Lindan P J D, Probert M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code［J］. J. Phys. Condens. Matter,2002,14(11): 2717-2744.

[18] [18] Wang L, Shang J X, Wang F H, et al. First principles study of α2-Ti3Al(0001) surface and γ-TiAl(111)/α2-Ti3Al(0001) interfaces［J］.Applied Surface Science,2013,276: 198-202.