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

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

RSC Advances（2017）

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摘要

Distribution of trigonal prism capped with three half-octahedra (orange clusters), archimedean anti-prism (green ones) and icosahedron (blue ones) clusters in Pd82Si18 at different temperature (a) 900 K, (b) 1216 K. (c) Connection way of different clusters, and pink ones are the sharing atoms.

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

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