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

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.

doi:10.1039/c6ra28232f

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

Journal Article · Fri Mar 24 00:00:00 EDT 2017 · RSC Advances

DOI:https://doi.org/10.1039/c6ra28232f· OSTI ID:1355403

Dong, F. ^[1]; Yue, G. Q. ^[1]; Guo, Y. R. ^[1]; Qiao, C. ^[1]; Wang, Z. Y. ^[1]; Zheng, Y. X. ^[1]; Zhang, R. J. ^[1]; Sun, Y. ^[2]; Su, W. S. ^[3]; Kramer, M. J. ^[2]; Wang, S. Y. ^[1]; Wang, C. Z. ^[2]; Ho, K. M. ^[2]; Chen, L. Y. ^[1]

Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center, Dept. of Optical Science and Engineering
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
National Taiwan Science Education Center, Taipei (Taiwan). Experimentation Division

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). Here, 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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation of China; Ministry of Science and Technology of Taiwan

Grant/Contract Number:: AC02-07CH11358; AC02-06CH11357; MOST-104-2112-M-492-001; 11374055; 61427815

OSTI ID:: 1355403

Report Number(s):: IS-J-9248; RSCACL

Journal Information:: RSC Advances, Vol. 7, Issue 29; ISSN 2046-2069

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Effects of Si solute on the glass formation and atomic structure of Pd liquid Yang, Z. J.; Tang, L.; Wen, T. Q. Journal of Physics: Condensed Matter, Vol. 31, Issue 13 https://doi.org/10.1088/1361-648x/aafd02	journal	February 2019
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds Wen, Tongqi; Wang, Cai-Zhuang; Kramer, M. J. Physical Review B, Vol. 100, Issue 17 https://doi.org/10.1103/physrevb.100.174101	journal	November 2019
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