The 9th International Conference on Multiscale Materials Modeling

Presentation information

Symposium

E. Deformation and Fracture Mechanism of Materials

[SY-E8] Symposium E-8

Wed. Oct 31, 2018 4:00 PM - 5:30 PM Room2

Chairs: Hao Wang(Institute of Metal Research, CAS, China), Jun-Ping Du(Kyoto University, Japan)

[SY-E8] First-principles Investigation on the Stability and Oxygen Adsorption Behavior of a Ti2AlNb/TiAl Interface

Yue Li, Jianhong Dai, Yan Song (School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, China)

The stability of a interface between O-phase Ti2AlNb (1 -1 0) surface and B2-phase TiAl (2 1 -1) surface was studied by first principles calculations to investigate the atomic matching behavior. A coherent twin boundary with extremely small misfit degree was found, The calculated formation energy and the electronic structure illustrate that the interaction is strong. The adsorption of a single oxygen atom at the interface was estimated thermally stable by adsorption energy. The present research indicates the existence of O/B2 interface may lead to influences on both the mechanical strength and the oxidation resistance of Ti2AlNb alloys.