The adhesion, stability, and electronic structure of γ-TiAl/VN interface: a first-principle study
The adhesion, stability, atomic bonding and electronic structure of γ-TiAl (110)/VN (100) interface were studied by first-principle calculation. Five interface structures with different atom stacking sequences (top- and bridge-) were considered to examine the bonding nature. Results indicated that the preferred interfacial structure is that Al atom locates above the ceramic’s metalloid atom, which has the largest ideal work of adhesion and the smallest interfacial energy. The top-site interface, where Al atom locates above the ceramic’s metalloid atom, is characterized by a strong Al–N polar covalent bond, whereas the other top-side interface with Al atom above the metal atom exhibits an Al–V and V–Ti metal bond characteristics. The hybridization between Al-sp and N-sp orbitals is the main interaction that strengthens the interfacial adhesion.
The authors are especially grateful to the project supported by the National Natural Science Foundation of China (Grant no. 51704049), Chongqing Research Program of Basic Research and Frontier Technology no. cstc2017jcyjAX0312 and Project no. 106112017CDJXY320002 supported by the Fundamental Research Funds for the Central Universities.
- 6.D.J. Siegel, L.G.H. Jr, J.B. Adams, Phys. Rev. B Condens. Matter 67, 552 (2013)Google Scholar
- 19.W.B. Pearson, G.V. Raynor, A handbook of lattice spacing and structure of metals and alloys, 1st edn (Pergamon, New York, 1961), pp. 131–217Google Scholar
- 22.P. Villars, L.D. Calvet, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, Rev Sub ed. By ASM International, (Springer, Ohio, 1986), p. 3258Google Scholar
- 30.R. Hultgren, P.D. Desai, D.T. Hawkins, M. Gleiser, K.K. Kelley, Selected Values of the Thermodynamic Properties of Binary Alloys (American Society for Metals, Ohio, 1973), p. 55Google Scholar