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Issue 29, 2017, Issue in Progress
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Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations

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Abstract

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 (Pd82Si18). 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 Pd82Si18 alloy glass.

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

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Article information


Submitted
15 Dec 2016
Accepted
14 Mar 2017
First published
24 Mar 2017

This article is Open Access

RSC Adv., 2017,7, 18093-18098
Article type
Paper

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 and L. Y. Chen, RSC Adv., 2017, 7, 18093
DOI: 10.1039/C6RA28232F

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    [Original citation] - Published by The Royal Society of Chemistry.

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