Si-centered capped trigonal prism ordering in liquid Pd<sub>82</sub>Si<sub>18</sub> 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

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

机译：通过第一性原理研究液态Pd _{82 Si _{18 合金中以Si为中心的带盖三角棱镜的排序}}

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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.

机译：利用第一性原理分子动力学（MD）模拟和X射线衍射研究了Pd-Si液体在共晶组成（Pd _{82 Si _{18 ）。在Si原子之间发现了强烈的排斥力，并且Si原子更喜欢均匀地分布在液体中。发现围绕Si原子的主要局部结构是由三个半八面体和一个阿基米德反棱镜覆盖的三角棱镜。这些簇的种群在冷却时显着增加，并且可能在Pd _{82 Si _{18 的形成中起重要作用。小>合金玻璃。}}}}

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《RSC Advances》 |2017年第29期|共6页
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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;
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机译：通过第一性原理研究液态Pd _{82 Si _{18 合金中以Si为中心的带盖三角棱镜的排序}}
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Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations

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