BONDING CHARACTERISTIC OF Ni_3Al

Acta Metall Sin

1993, Vol. 29

Issue (2): 8-12 DOI:

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BONDING CHARACTERISTIC OF Ni_3Al

MENG Changgong;XU Dongsheng;GUO Jianging;HU Zhuangqi Institute of Metal Research; Academia Sinica; Shenyang

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MENG Changgong;XU Dongsheng;GUO Jianging;HU Zhuangqi Institute of Metal Research; Academia Sinica; Shenyang. BONDING CHARACTERISTIC OF Ni_3Al. Acta Metall Sin, 1993, 29(2): 8-12.

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Abstract A cluster of monocrystalline Ni_3Al has been studied by the discrete variationalXα(DV-Xα) method. From the computation, the energy level structures and the densities ofelectronic states were investigated. The bond order between the constituent atoms and theircomponents have been calculated. The analysis of bond component shows that the Ni-Nibond is very similar to the Ni-Al bond. The Ll_2 structure of Ni_3Al leads these similar bondsto disperse evenly in the space. In macroscopical properties, Ni_3Al exhibits high strength. Theductility of monocrystal is due to the similarity of Ni-Ni bond to Ni-Al bond. The brittlenessof polycrystal is attributed to the weakening of directional covalent bonding at grain bounda-ry.

Key words: Ni_3Al energy level structure electronic state density covalent bond bonding characteristic

Received: 18 February 1993

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