caa a22 4500 445866047 CHVBK 20180317145458.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1140/epjd/e2011-10514-9 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10514-9 Structural and electronic properties of Ni5Nb3Zr5 clusters as a local structural unit of Ni-Nb-Zr glassy alloys [Elektronische Daten] [N. Fujima, K. Hara, T. Hoshino, M. Fukuhara] 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, SIF, Springer-Verlag Berlin Heidelberg, 2011 Fujima N. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut Hara K. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut Hoshino T. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut Fukuhara M. Institute for Materials Research, Tohoku University, 980-8577, Sendai, Japan aut The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 177-181 1434-6060 63:2<177 2011 63 10053 https://doi.org/10.1140/epjd/e2011-10514-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10514-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fujima N. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut NATIONALLICENCE 700 1- Hara K. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut NATIONALLICENCE 700 1- Hoshino T. Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan aut NATIONALLICENCE 700 1- Fukuhara M. Institute for Materials Research, Tohoku University, 980-8577, Sendai, Japan aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 177-181 1434-6060 63:2<177 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer