title: First-principles characterization of the anisotropy of theoretical strength and the stress-strain relation for a TiAl intermetallic compound.
abstract: We perform first-principles computational tensile and compressive tests (FPCTT and FPCCT) to investigate the intrinsic bonding and mechanical properties of a γ-TiAl intermetallic compound (L 1(0) structure) using a first-principles total energy method. We found that the stress-strain relations and the corresponding theoretical tensile strengths exhibit strong anisotropy in the [001], [100] and [110] crystalline directions, originating from the structural anisotropy of γ-TiAl. Thus, γ-TiAl is a representative intermetallic compound that includes three totally different stress-strain modes. We demonstrate that all the structure transitions in the FPCTT and FPCCT result from the breakage or formation of bonds, and this can be generalized to all the structural transitions. Furthermore, based on the calculations we qualitatively show that the Ti-Al bond should be stronger than the Ti-Ti bond in γ-TiAl. Our results provide a useful reference for understanding the intrinsic bonding and mechanical properties of γ-TiAl as a high-temperature structural material.
authors.affiliation: School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, People's Republic of China.
authors.forename: Hong-Bo
authors.initials: HB
authors.lastname: Zhou
authors.forename: Ying
authors.initials: Y
authors.lastname: Zhang
authors.forename: Yue-Lin
authors.initials: YL
authors.lastname: Liu
authors.forename: Masanori
authors.initials: M
authors.lastname: Kohyama
authors.forename: Peng-Gang
authors.initials: PG
authors.lastname: Yin
authors.forename: Guang-Hong
authors.initials: GH
authors.lastname: Lu