Icosahedral clustering in a supercooled liquid and glass

Kondo, Toshiharu; Tsumuraya, K.
June 1991
Journal of Chemical Physics;6/15/1991, Vol. 94 Issue 12, p8220
Academic Journal
We study the icosahedral clustering process in a supercooled single-component metal liquid by use of Voronoi polyhedron analysis. The number of the cluster increases with decreasing temperature from just below the melting temperature. The life of the cluster increases with decreasing temperature from slightly above the glass transition temperature Tg. The atoms with 0.56 fraction in the system become the central atoms of the cluster at least one time during the cooling process, although the total fraction of the clusters is 0.04 at temperatures far below the Tg. After atoms become the central atoms for the first time which we call fresh atoms, the atoms become central atoms of the other types of clusters, and after then revive as the central atoms of the icosahedral cluster. The life is longer for the revived atoms than for the fresh atoms in the low temperature region. The longer life is due to the energetic stability of the coordinate atoms around the revived atoms. We present atomistic transition processes from the cluster to the other types of clusters.


Related Articles

  • Icosahedra of icosahedra: The stability of (C60)13. Hansen, K.; Hohmann, H.; Müller, R.; Campbell, E. E. B. // Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p6088 

    The relative stability of clusters of fullerenes has been investigated. By heating the clusters before ionization we have obtained mass spectra where only the monomer and (C60)13 are present in significant amounts. An approximately 20% increase of the activation energy for evaporation of a...

  • Infinite Faces of a Perfect Voronoi Polyhedron. Ryshkov, S. S. // Mathematical Notes;Jan/Feb2004, Vol. 75 Issue 1/2, p236 

    Infinite faces of perfect Voronoi polyhedra are studied. The result substantially varies depending on whether the perfect Voronoi polyhedron is considered as the closed or nonclosed convex hull of the set of Voronoi points (see Theorem 1 in Sec. 5 and Theorem 2 in Sec. 7).

  • Saddle points and dynamics of Lennard-Jones clusters, solids, and supercooled liquids. Doye, Jonathan P. K.; Wales, David J. // Journal of Chemical Physics;3/1/2002, Vol. 116 Issue 9, p3777 

    The properties of higher-index saddle points have been invoked in recent theories of the dynamics of supercooled liquids. Here we examine in detail a mapping of configurations to saddle points using minimization of |∇E|², which has been used in previous work to support these theories....

  • New conserved structural fields for supercooled liquids. Farago, Jean; Semenov, Alexander; Frey, Stefan; Baschnagel, Jörg // European Physical Journal E -- Soft Matter;Jun2014, Vol. 37 Issue 6, p1 

    By considering Voronoi tessellations of the configurations of a fluid, we propose two new conserved fields, which provide structural information not fully accounted for by the usual 2-point density correlation functions. One of these fields is scalar and associated with the volume of the Voronoi...

  • Comparative study of Ti and Ni clusters from first principles. Byeongchan Lee; Geun Woo Lee // Journal of Chemical Physics;10/28/2007, Vol. 127 Issue 16, p164316 

    Icosahedral clusters in Ti and Ni are studied with first-principles density functional calculations. We find significant distortion on the Ti icosahedron caused by the strong interaction between surface atoms on the icosahedron but not between the center atom and surface atoms, whereas no such...

  • Determination of structural transitions of atomic clusters from local and global bond orientational order parameters. Lixin Zhan; Chen, Jeff Z. Y.; Wing-Ki Liu // Journal of Chemical Physics;10/14/2007, Vol. 127 Issue 14, p141101 

    Designing an effective order parameter for the identification of geometries in atomic clusters is an important step toward understanding the structural transitions occurring in these systems. We propose a method that simultaneously utilizes the local and global bond orientational order...

  • Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid. Zhang, Shiliang; Wang, Li-Min; Zhang, Xinyu; Qi, Li; Zhang, Suhong; Ma, Mingzhen; Liu, Riping // Scientific Reports;2/27/2015, p8590 

    Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon...

  • Homogeneous crystallization of the Lennard-Jones liquid. Structural analysis based on Delaunay simplices method. Anikeenko, A. V.; Medvedev, N. N. // Journal of Structural Chemistry;Mar2006, Vol. 47 Issue 2, p267 

    The crystallization process of a simple liquid upon slow cooling has been modeled by the Monte-Carlo method. The model contains 10,000 Lennard-Jones atoms in the model box with periodic boundary conditions. The model structure is investigated at different stages of crystallization using Delaunay...

  • Short- and medium-range orders in Cu46Zr54 metallic glasses under shock compression. Jian, W. R.; Yao, X. H.; Wang, L.; Tang, X. C.; Luo, S. N. // Journal of Applied Physics;2015, Vol. 118 Issue 1, p1 

    We investigate short- and medium-range orders in Cu46Zr54 metallic glasses, as represented by icosahedra and icosahedron networks, respectively, under shock compression with molecular dynamics simulations. Complementary isothermal compression and isobaric heating simulations reveal that...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics