Liquid and amorphous Ni₆₄B₃₆ alloys were simulated by ab initio molecular dynamics. The system properties such as pair correlation function, structure factors and bond pair analysis have been obtained, and our results agree with the corresponding experimental ones very well. It is indicated that the amorphous Ni₆₄B₃₆ alloy could be prepared by rapid quenching and its structure is similar to that of liquid alloy. B has been dispersed very well within Ni. The analysis of electronic density of states showed that the d electrons of Ni atoms are the most active, hence Ni atoms are active sites. Orbital population analysis reveals the modification mechanism of B atoms in NiB catalyst as modifiers.

Key words: ab initio molecular dynamics, liquid NiB alloy, amorphous NiB alloy, rapid quenching