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Title: Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

Abstract

The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences of the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.

Authors:
; ;  [1]
  1. College of Physics Science and Technology. Xinjiang University, Urumqi 830046 (China)
Publication Date:
OSTI Identifier:
22611525
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 6; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; HCP LATTICES; INTERATOMIC FORCES; MANY-BODY PROBLEM; METALS; SHELLS; STABILITY

Citation Formats

Liang, Xiaogang, Hamid, Ilyar, and Duan, Haiming, E-mail: dhm@xju.edu.cn. Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals. United States: N. p., 2016. Web. doi:10.1063/1.4954741.
Liang, Xiaogang, Hamid, Ilyar, & Duan, Haiming, E-mail: dhm@xju.edu.cn. Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals. United States. doi:10.1063/1.4954741.
Liang, Xiaogang, Hamid, Ilyar, and Duan, Haiming, E-mail: dhm@xju.edu.cn. 2016. "Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals". United States. doi:10.1063/1.4954741.
@article{osti_22611525,
title = {Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals},
author = {Liang, Xiaogang and Hamid, Ilyar and Duan, Haiming, E-mail: dhm@xju.edu.cn},
abstractNote = {The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences of the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.},
doi = {10.1063/1.4954741},
journal = {AIP Advances},
number = 6,
volume = 6,
place = {United States},
year = 2016,
month = 6
}
  • A unified structure theory of icosahedral quasicrystals, combining the twinned-cubic-crystal theory and the Penrose-tiling-six-dimensional-projection theory, is described. Values of the primitive-cubic lattice constant for several quasicrystals are evaluated from x-ray and neutron diffraction data. The fact that the low-angle diffraction maxima can be indexed with cubic unit cells provides additional support for the twinned-cubic-crystal theory of icosahedral quasicrystals.
  • Optical conductivities and dielectric functions derived from the IR-optical reflectivity spectra exhibit clear similarities between icosahedral boron-rich structures and Al-based isosahedral quasicrystals. This suggests a close qualitative relationship of their electronic structures. Accordingly icosahedral quasicrystals are assumed to be semiconductors with complex band structures qualitatively related to those of boron-rich solids, which are essentially determined by electron-phonon interactions.
  • The distinctive peak shapes observed in diffraction studies of the icosahedral phases of Al-Mn, Al-Li-Cu, and related alloys are shown to arise from a specific configuration of quenched phason strains in a grain. This configuration is determined by considerations of symmetry and continuity of the phason field. Al-Mn and Al-Li-Cu peak shapes are explained by minor variations of a single mechanism.
  • Angular-resolved photoelectron spectra from the fivefold surface of single-grain icosahedral Al{sub 70}Pd{sub 21.5}Mn{sub 8.5} exhibit a quasiperiodic dispersion of 300 meV at 2.3 eV binding energy. Low energy electron diffraction studies confirm quasicrystalline order at the surface. A distinct pseudogap feature is observed with a density of states near the Fermi level decreasing as a square-root power law. {copyright} {ital 1995 The American Physical Society.}
  • We report measurements of the dc magnetization, the low-field ac magnetic susceptibility, and the electrical resistivity of large (up to 0.5 cm{sup 3}) single-grain samples of icosahedral R-Mg-Zn (R=Y, Tb, Dy, Ho, and Er). The dc magnetization and ac magnetic susceptibility data both indicate that icosahedral Tb-Mg-Zn and Dy-Mg-Zn undergo a transition to a spin-glass state at T{sub f}=5.8 and 3.6 K, respectively, while low-temperature ac susceptibility measurements show that T{sub f}=1.95 and 1.3 K for Ho-Mg-Zn and Er-Mg-Zn, respectively. For the series of solid solutions (Y{sub 1{minus}x}Tb{sub x})-Mg-Zn, the freezing temperature T{sub f} varies approximately as x{sup 2/3}. Themore » (Y{sub 1{minus}x}Gd{sub x})-Mg-Zn solid solutions have lower T{sub f} values than (Y{sub 1{minus}x}Tb{sub x})-Mg-Zn for the same magnetic rare-earth concentrations ({ital x}), indicating that local moment anisotropy caused by crystalline electric-field effects plays a significant role in increasing T{sub f}. On the other hand, angular-dependent studies show that the dc magnetization for T{gt}T{sub f} is isotropic within the experimental uncertainty. The electrical resistivity {rho}(T) of the single-grain samples is only weakly temperature dependent, with a small, negative d{rho}/dT. Absolute values of the resistivity fall in the range between 150 and 200 {mu}{Omega}thinspcm, which is distinctly lower than the values previously reported for other thermodynamically stable icosahedral quasicrystals. {copyright} {ital 1999} {ital The American Physical Society}« less