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Structural and dynamical properties of liquid Cu_(80)Si_(20) alloy studied experimentally and by ab initio molecular dynamics simulations

机译:实验性和从头算分子动力学模拟研究液态Cu_(80)Si_(20)合金的结构和动力学性质

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摘要

The local structures and dynamical properties of the liquid Cu_(80)Si_(20) alloy have been studied by x-ray diffraction and ab initio molecular dynamics (MD) simulations. The pair-correlation functions and the structure factors derived from the three-dimensional coordinates of the MD configurations agree well with the experimental results. The local structure of the liquids is analyzed using Honeycutt-Andersen (HA) indices, Voronoi tessellation (VT), and an atomic cluster-alignment method. The HA indices analysis shows that the pentagonal bipyramid, a fragment of an icosahedron (ICO), plays a dominant role in the short-range order (SRO) of the Cu_(80)Si_(20) liquid. The HA indices corresponding to the pentagonal bipyramid increase dramatically with decreasing temperature. VT analysis indicates that, while the liquid does exhibit a strong icosahedral SRO, fcc-like SRO is also measurable. The results from VT analysis are further confirmed using the recently developed atomic cluster-alignment method. Finally, self-diffusion constants, as a function of temperature for both Cu and Si species, are calculated.
机译:通过X射线衍射和从头算分子动力学(MD)模拟研究了液态Cu_(80)Si_(20)合金的局部结构和动力学性质。从MD构型的三维坐标导出的对相关函数和结构因子与实验结果吻合良好。使用Honeycutt-Andersen(HA)指数,Voronoi镶嵌(VT)和原子簇对准方法分析液体的局部结构。 HA指数分析表明,五面体双锥体是二十面体(ICO)的片段,在Cu_(80)Si_(20)液体的短程有序(SRO)中起主导作用。随着温度的降低,对应于五角双锥体的HA指数急剧增加。 VT分析表明,尽管液体确实显示出很强的二十面体SRO,但也可以测量类似fcc的SRO。使用最新开发的原子团簇对准方法进一步证实了VT分析的结果。最后,计算出自扩散常数,作为铜和硅物种的温度函数。

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  • 来源
    《Physical review》 |2011年第13期|p.134208.1-134208.7|共7页
  • 作者单位

    Key Laboratory of Micro and Nanophotonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China;

    Department of Physics and Astronomy, Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011, USA;

    Department of Physics and Astronomy, Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011, USA,Department of Physics, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China;

    Key Laboratory of Micro and Nanophotonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China,Department of Physics and Astronomy, Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011, USA;

    Department of Physics and Astronomy, Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011, USA;

    Department of Physics and Astronomy, Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011, USA;

    Department of Physics, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China;

    Key Laboratory of Micro and Nanophotonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    computer simulation of liquid structure; liquid metals and alloys; molecular dynamics calculations (car-parrinello) and other numerical simulations;

    机译:液体结构的计算机模拟;液态金属和合金;分子动力学计算(car-parrinello)和其他数值模拟;

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