Bonding mechanism in the nitrides Ti2AlN and TiN: An experimental and theoretical investigation

Article

关键词: X-RAY-SPECTRA;    CRYSTAL-STRUCTURE;    TITANIUM NITRIDE;    EMISSION;    BAND;    ABSORPTION;    SPECTROSCOPY;    TI3GEC2;    TI3ALC2;    ENERGY;   

DOI  :  10.1103/PhysRevB.76.195127

来源: SCIE

【 摘 要 】

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L-2,L-3, N K, Al L-1, and Al L-2,L-3 emission spectra are compared with calculated spectra using ab initio density-functional theory including dipole transition-matrix elements. Three different types of bond regions are identified; a relatively weak Ti 3d-Al 3p bonding between -1 and -2 eV below the Fermi level, and Ti 3d-N 2p and Ti 3d-N 2s bondings which are deeper in energy observed at -4.8 eV and -15 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states of Al L-2,L-3 emission from Ti2AlN in comparison with pure Al metal is found, which reflects the Ti 3d-Al 3p hybridization observed in the Al L-1 emission. The differences between the electronic and crystal structures of Ti2AlN and TiN are discussed in relation to the intercalated Al layers of the former compound and the change of the materials properties in comparison with the isostructural carbides.

【 授权许可】

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