Jingjing Liang

Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum

The site preference of Re in NiAl was studied using first-principles calculations. The calculation of formation energies of the NiAl alloys indicated the site preference of Re on the Ni sites. The valence band structures of the NiAl alloys were investigated by photoelectron spectroscopy. The valence band spectra of the NiAl with Re shifted away from the Fermi energy level so that the Ni d-band centroid moved to a higher energy by 0.25 eV as Re was added. Such a shift could be attributed to the Ni-Re interaction, which was supported by the photoelectron spectroscopy measurement.

Influence of Re on the Properties of a NiCoCrAlY Coating Alloy

MCrAlY can serve as stand-alone overlay coatings or bond coats in thermal barrier coating systems, and its properties play a vital role in determining the performance of these coating systems. In order to further understand the behavior of MCrAlY coatings, several NiCoCrAlY model alloys with different levels of Re (0.3 wt%, 6 wt%, and 9 wt%) were investigated. Microstructural observation showed the addition of Re promoted the precipitation of Cr-rich phases, such as α-Cr and σ. The presence of α-Cr lowered the coefficient of thermal expansion (CTE) of the coating alloys, which could reduce the CTE mismatch at the scale-metal interface. The solid solution strengthening effect of Re is responsible for an increase in Rockwell hardness of the coating alloys. But the isothermal oxidation resistance at 1100°C was deteriorated due to the precipitation of brittle α-Cr phase, a phase of inferior oxidation resistance compared with β-NiAI and γ-Ni.

Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum

The site preference of Ru in NiAl was studied using first-principles calculations. The calculation of formation energies indicated that the site preference of Ru was on the Ni sites. The valence band (VB) structures of the NiAl alloys were investigated by photoelectron spectroscopy. The VB spectra of the NiAl–Ru alloy was shifted away from the Fermi level so that the Ni d-band centroid moved to a higher energy by 7.77 eV as Ru was added. Such a shift revealed that the Ni–Ru interactions gave a significant contribution to the VB structure of the NiAl–Ru alloy.

Valence band structure of the NiAl-Mo alloy from the photoelectron spectrum

The valence band structures of the NiAl–Mo alloy was investigated by photoelectron spectroscopy. The valence band spectra of the NiAl–Mo alloy was shifted away from the Fermi level so that the Ni-d-band centroid moved to a higher energy by 0.22 eV as Mo was added. A possible explanation lied in the overlap of Ni-d bands in the energy with Mo-d and Al-p bands. The participation of Mo-d bands was correlated with the site preference of Mo in NiAl alloys.