Liquid and rapidly quenched NiAl 3 alloys were simulated by ab initio molecular dynamics. The system properties such as pair correlation function, structure factors, bond pair analysis, electronic density of states and population analysis have been got. The results show that the amorphous alloys can be obtained by quenching rapidly and their structure is similar to that of liquid alloys, and the amorphous properties can be approximately described by means of the structure of liquid alloys. Electronic structure analysis indicates that the electronic charge transfers from Al to Ni, which supports the XPS experiment of Candy et al. Meanwhile, there are strong interactions between Ni and Al and the formed metallic bonds exhibit weak covalent property. The observed increased reactivity of skeletal Ni catalyst might be attributed to the greater dispersion of Ni atoms in amorphous NiAl₃ alloys than in liquid phase.

Key words: ab initio molecular dynamics, liquid and amorphous NiAl₃ alloys, rapid quenching