[SY-E8] Symposium E-8

[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.