Comparison of electron binding energies in Ni3Al, Al, and Ni determined by X-ray photoelectron spectroscopy and quantum-mechanical calculation

• Published in: Journal of electron spectroscopy and related phenomena Vol. 252; p. 147124
• Main Authors: Vorob’ev, V.L., Dobysheva, L.V., Drozdov, A.Yu, Bykov, P.V., Bayankin, V.Ya
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-10-2021
• Subjects: Aluminum oxide; Chemical shift; Core-level XPS spectrum; Ni3Al; Nickel aluminide; Quantum-mechanical calculation; Ni3Al; Chemical shift; Core-level XPS spectrum; Nickel aluminide; Quantum-mechanical calculation; Aluminum oxide
• ISSN: 0368-2048; 1873-2526
• DOI: 10.1016/j.elspec.2021.147124

•Al 2s and 2p binding energies in Ni3Al are by 0.6 eV lower with respect to pure components, and Ni 3s and 3p do not shift.•The DFT calculations of chemical shifts of inner electron levels in Ni3Al show good agreement with experiment.•An explanation of the chemical shifts of the Al and Ni levels in Ni3Al is proposed.•The possibility of using spin-polarized DFT calculations to predict chemical shifts in intermetallic compounds is shown.
The electron binding energies of the Al 2 s, Al 2p, Ni 3 s, and Ni 3p levels in Ni3Al intermetallic compound and in pure aluminum and nickel are studied by X-ray photoelectron spectroscopy and quantum-mechanical calculation. It is shown that in Ni3Al the binding energies of the Al 2 s and Al 2p levels are lower by 0.6 eV compared with the reference aluminum, whereas the nickel levels do not shift within the experimental accuracy. The relative changes in the binding energy are confirmed by quantum-mechanical calculations. A more significant chemical shift in the spectra of Al 2 s and Al 2p is caused by a considerable change in the local environment of aluminum atoms in Ni3Al. Thus, quantum mechanical calculations can be used to predict chemical shifts of the electron core levels in intermetallic compounds.