Energetic segregation of B, C, N, O at the γ-TiAl/α2-Ti3Al interface via DFT approach

• Published in: Vacuum Vol. 186; p. 110045
• Main Authors: Ouadah, O., Merad, G., Abdelkader, H. Si
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.04.2021
• Subjects: Ab-initio calculations; Alloying elements; Interface property; Segregation; TiAl alloys; Alloying elements; Interface property; TiAl alloys; Segregation; Ab-initio calculations

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 segrega...