First-principles calculations to investigate adhesion strength, stability and electronic properties of Al(111)/TiAl3(112) interface

• Published in: Indian journal of physics 2023-05, Vol.97 (6), p.1679-1685
• Main Authors: Cao, Y., Wang, P., Xu, Y., Li, T., Liu, J. F., Duan, J. H., Zhang, D. X., Zhou, S. G.
• Format: Article
• Language: English
• Subjects: Adhesive strength; Aluminum; Astrophysics and Astroparticles; First principles; Fracture toughness; Interface stability; Interfacial energy; Intermetallic compounds; Mathematical analysis; Original Paper; Physics; Physics and Astronomy; Relaxation method (mathematics); Surface energy; Titanium
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-022-02538-2

The structure, adhesion work, interfacial energy, interfacial fracture toughness and electronic properties of the Al(111)/TiAl 3 (112) interface were investigated based on first-principles calculations. The number of convergent layers on the surface of Al(111) and TiAl 3 (112) is discussed, and it is more suitable to stack 7 layers of Al(111) on 5 layers of TiAl 3 (112). The established interfacial structure was optimized, and the UBER method and the complete relaxation method were used to determine the optimal interfacial distance and work of adhesion. The Ti-HCP interface has the smallest surface energy and the largest adhesion work, indicating that it is the most stable. The Ti-HCP density of states map shows that for atoms in the first layer of Al(111) and TiA1 3 (112), some orbital hybridization peaks can be seen, especially for Al-P and Ti-d orbitals. These resonance peaks imply covalent interactions between Al-P and Ti-d.