Abstract
The effects of small atom impurities (B, C, N, O) segregation at the γ-TiAl/α2-Ti3Al interface were studied employing density functional theory (DFT) method. Energetic and bonding properties of the most stable interstitial configuration in the TiAl(111)/Ti3Al(0001) interface with and without segregated solutes were investigated.Results found that the octahedral interstices are energetically the preferential location for interstitial impurities at the TiAl/Ti3Al interface. Based on the data of interfacial energy, alloying with B and C atoms can destabilize the γ/α2 interface, while N and O atoms are beneficial for the stability by reducing the interface energy compared to the pure γ/α2 one. The most expected reductions are found for O impurity that makes the best stability. Besides, the calculation results of cleavage energy indicate that the segregation of B, N, and O will strengthen the γ/α2 interface, while the presence of C can maximally improve the ductility. Furthermore, charge density difference was computed to analyze interfacial atomic bonding behaviors. The mechanical properties are expected to be greatly improved in TiAl alloys reinforced wear-resistance coating and other functional devices after adding micro-alloying elements.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
