Structural and electronic properties of Ni5Nb3Zr5 clusters as a local structural unit of Ni-Nb-Zr glassy alloys
Faculty of Engineering, Shizuoka University,
2 Institute for Materials Research, Tohoku University, 980-8577 Sendai, Japan
Received in final form: 9 February 2011
Published online: 9 June 2011
We calculate electronic states of fifty icosahedral Ni5Nb3Zr5 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 Ni36Nb24Zr40 glassy alloys by comparing with the experimental data measured by the XAFS method. The Ni-centered icosahedral Ni5Nb3Zr5 clusters containing a Nb-triangle are proposed as the structural units, which in turn combine into local structures of the glassy alloy.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011