DFT Study on Clusters Ni4-xFexP (x=0~4): A Theoretical Investigation on the Property of Amorphous Alloy Ni80-xFexP20

More than a hundred models of clusters Ni4-xFexP (x=0~4) have been designed and computed in duplicate and fourfold state on density function theory (DFT) to simulate amorphous alloys Ni80-xFexP20 that were the most familiar proportions in Ni-Fe-P amorphous system. The geometry, energy, electronic and catalytic properties have been discussed. The results disclosed that clusters could reflect some characteristic properties of binary amorphous alloys. And the clusters could predict the geometry and electron properties of corresponding ternary amorphous alloys. The addition of third element could enhance the system stability of Ni-P amorphous alloys. The metal atoms are the electrons gainers and metalloid atoms are the electrons offers in the clusters, and the ability of gaining electrons of atoms Ni is better than the one of atoms Fe. The trend of cluster Ni2Fe2P forming may be the keenest in clusters. It also would offer more excellent catalytic activity basing on Fermi level and density of state.