We calculate electronic states of fifty icosahedral Ni5Nb 3Zr5 clusters and optimize their structures by first principles calculations within the generalized gradient approximation. Based on the energetic stability and the atomic configuration, we search for some candidates for the local structural units of Ni36Nb 24Zr40 glassy alloys by comparing with the experimental data measured by the XAFS method. The Ni-centered icosahedral Ni 5Nb3Zr5 clusters containing a Nb-triangle are proposed as the structural units, which in turn combine into local structures of the glassy alloy.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics