title: Local structure order in Pd78Cu6Si16 liquid.
abstract: The short-range order (SRO) in Pd78Cu6Si16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd9Si2 motif, namely the structure of which motif is similar to the structure of Pd-centered clusters in the Pd9Si2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.
authors: 1] Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China [2] Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: G Q
authors: GQ
authors: Yue
authors: Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: Y
authors: Y
authors: Zhang
authors: Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: Y
authors: Y
authors: Sun
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: B
authors: B
authors: Shen
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: F
authors: F
authors: Dong
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: Z Y
authors: ZY
authors: Wang
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: R J
authors: RJ
authors: Zhang
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: Y X
authors: YX
authors: Zheng
authors: Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: M J
authors: MJ
authors: Kramer
authors: 1] Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China [2] Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA [3] Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai 200433, China.
authors: S Y
authors: SY
authors: Wang
authors: Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: C Z
authors: CZ
authors: Wang
authors: Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
authors: K M
authors: KM
authors: Ho
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors: L Y
authors: LY
authors: Chen
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