The bonding variation of γ-TiAl during deformation

Abstract

To improve the ductility of γ-TiAl, the complicated interaction of Ti–Al chemical bonds, Al–Al covalent bonds, and Ti metallic bonds in the process of deformation should be evaluated. The electronic structure variation of γ-TiAl during deformation is investigated using first-principles calculation with the local energy schemes. The relative influence of these bonds on atomic stability is for the first time qualitatively evaluated by the combination of local energy schemes and Electron Localization Function (ELF) analysis. The discrepant influence pattern of some alloy elements on ductility is discussed based on the bonding analysis.