Eur. Phys. J. D 63, 177-181 (2011)
https://doi.org/10.1140/epjd/e2011-10514-9

Regular Article

Structural and electronic properties of Ni₅Nb₃Zr₅ clusters as a local structural unit of Ni-Nb-Zr glassy alloys

¹ Faculty of Engineering, Shizuoka University, 432-8561 Hamamatsu, Japan
² Institute for Materials Research, Tohoku University, 980-8577 Sendai, Japan

^a e-mail: tsnfuji@ipc.shizuoka.ac.jp

Received: 17 September 2010
Received in final form: 9 February 2011
Published online: 9 June 2011

Abstract

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.