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How to Characterize Orders in Metallic Liquids and Glasses

 

      Prof. Cai-Zhuang Wang (王才壮 教授)

     Ames Laboratory - US Department of Energy,

       Iowa State University, Ames, USA

 Email: wangcz@ameslab.gov 

 
Abstract: The structural description of disordered systems has been a longstanding challenge in physical science. We propose an atomic cluster alignment method to reveal the development of three-dimensional topological ordering in a metallic liquid as it undercools to form a glass. By analyzing molecular dynamic (MD) simulation trajectories of a Cu64.5Zr35.5 alloy, we show that medium-range order (MRO) develops in the liquid as it approaches the glass transition. We observe a "Bergman triacontahedron” atomic packing (icosahedron, dodecahedron and icosahedron) around Cu sites which extends out to the fourth shell, forming an interpenetrating backbone network in the glass. The discovery of Bergman-type MRO from our order-mining technique provides unique insights into the topological ordering near the glass transition and the relationship between metallic glasses and quasicrystals. Structural and dynamical heterogeneities in the metallic glass will also be discussed.  
 
Research Interests: Condensed matter physics and computational material science. Develop tight-binding potentials and tight-binding molecular dynamics method for materials simulations. Atomistic modeling and simulation study of structural, dynamical and electronic properties as well as phase transformation of condensed matter systems and molecules, including liquid and amorphous materials, defects, surfaces, clusters, and biological molecules. Ab initio calculation and tight-binding molecular dynamics simulation studies of formations, structures, and stabilities of surface-based nanostructures. Structure and dynamics of metallic liquid and glass. Develop genetic algorithm method for crystal structure prediction and materials discovery. Develop methods for first-principles calculation of strongly correlated electron systems
 
Date&Time: March 28, 2014 (Friday), 15:30 -16:30
Location: 606 Conference Room


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