Details

Autor(en) / Beteiligte

• Dong, F
• Yue, G. Q
• Guo, Y. R
• Qiao, C
• Wang, Z. Y
• Zheng, Y. X
• Zhang, R. J
• Sun, Y
• Su, W. S
• Kramer, M. J
• Wang, S. Y
• Wang, C. Z
• Ho, K. M
• Chen, L. Y

Titel

Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations

Ist Teil von

• RSC advances, 2017-01, Vol.7 (29), p.1893-1898

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2017

Quelle

EZB Free E-Journals

Beschreibungen/Notizen

• First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd-Si liquid at the eutectic composition (Pd 82 Si 18 ). A strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82 Si 18 alloy glass. Distribution of trigonal prism capped with three half-octahedra (orange clusters), archimedean anti-prism (green ones) and icosahedron (blue ones) clusters in Pd 82 Si 18 at different temperature (a) 900 K, (b) 1216 K. (c) Connection way of different clusters, and pink ones are the sharing atoms.