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Title: Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy

Abstract

The structural and dynamic properties of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr{sub 47}Cu{sub 46}Al{sub 7} system, which is found to be T{sub c} ≈ 750 K. It is found that the bulk amorphous Zr{sub 47}Cu{sub 46}Al{sub 7} alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C̃{sub L}(k, ω)) and transverse (C̃{sub T}(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr{sub 47}Cu{sub 46}Al{sub 7} system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C̃{sub L}(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C̃{sub T}(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy.more » It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.« less

Authors:
;  [1]; ; ;  [2]
  1. Kazan Federal University (Russian Federation)
  2. Russian Academy of Sciences, Landau Institute for Theoretical Physics (Russian Federation)
Publication Date:
OSTI Identifier:
22617175
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 123; Journal Issue: 2; Other Information: Copyright (c) 2016 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM COMPOUNDS; AMORPHOUS STATE; COLLECTIVE EXCITATIONS; COPPER COMPOUNDS; DISPERSIONS; DISTRIBUTION FUNCTIONS; EQUILIBRIUM; GAUSS FUNCTION; MOLECULAR DYNAMICS METHOD; ORDER PARAMETERS; POLARIZATION; SIMULATION; SPATIAL DISTRIBUTION; SPECTRA; SPECTRAL DENSITY; TEMPERATURE DEPENDENCE; TERNARY ALLOY SYSTEMS; TRANSITION TEMPERATURE; ZIRCONIUM COMPOUNDS; CLUSTER ANALYSIS

Citation Formats

Khusnutdinoff, R. M., E-mail: khrm@mail.ru, Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru, Klumov, B. A., Ryltsev, R. E., and Chtchelkatchev, N. M. Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy. United States: N. p., 2016. Web. doi:10.1134/S1063776116060042.
Khusnutdinoff, R. M., E-mail: khrm@mail.ru, Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru, Klumov, B. A., Ryltsev, R. E., & Chtchelkatchev, N. M. Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy. United States. doi:10.1134/S1063776116060042.
Khusnutdinoff, R. M., E-mail: khrm@mail.ru, Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru, Klumov, B. A., Ryltsev, R. E., and Chtchelkatchev, N. M. 2016. "Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy". United States. doi:10.1134/S1063776116060042.
@article{osti_22617175,
title = {Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy},
author = {Khusnutdinoff, R. M., E-mail: khrm@mail.ru and Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru and Klumov, B. A. and Ryltsev, R. E. and Chtchelkatchev, N. M.},
abstractNote = {The structural and dynamic properties of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr{sub 47}Cu{sub 46}Al{sub 7} system, which is found to be T{sub c} ≈ 750 K. It is found that the bulk amorphous Zr{sub 47}Cu{sub 46}Al{sub 7} alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C̃{sub L}(k, ω)) and transverse (C̃{sub T}(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr{sub 47}Cu{sub 46}Al{sub 7} system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C̃{sub L}(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C̃{sub T}(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.},
doi = {10.1134/S1063776116060042},
journal = {Journal of Experimental and Theoretical Physics},
number = 2,
volume = 123,
place = {United States},
year = 2016,
month = 8
}
  • No abstract prepared.
  • The development of microemulsion systems that do not break down during cooling and in which neither dispersed nor matrix phases crystallize during the cooling process opens the way to direct studies of the microemulsion structure and also the investigation of the dispersed liquid in unusual states. The authors report the first water-in-oil example of this type of system. It was obtained by partial replacement of water by glycerol and total replacement of normal paraffin by ethylcyclohexane, in the water/oil/didodecyldimethylammonium bromide three-component system. The phase diagram at 25{degree}C indicates a remarkably wide range of clear-phase compositions. A dispersed droplet structure formore » the water-rich range is unequivocally established by direct electron microscope imaging of the vitrified microemulsion, using the freeze-fracture technique.« less
  • Previously published results have shown that viscosity greatly influences on the deformation behavior of the bulk amorphous alloy in supercooled liquid region during microforming process. And viscosity is proved to be a component of the evaluation index which indicating microformability. Based on the fluid flow theory and assumptions, bulk amorphous alloy can be regarded as the viscous materials with a certain viscosity. It is helpful to understand how the viscosity plays an important role in viscous materials with various viscosities by numerical simulation on the process. Analysis is carried out by linear state equation in FEM with other three materials,more » water, lubricant oil and polymer melt, whose viscosities are different obviously. The depths of the materials flow into the U-shaped groove during the microimprinting process are compared in this paper. The result shows that the deformation is quite different when surface tension effect is not considered in the case. With the lowest viscosity, water can reach the bottom of micro groove in a very short time. Lubricant oil and polymer melt slower than it. Moreover bulk amorphous alloys in supercooled liquid state just flow into the groove slightly. Among the alloys of different systems including Pd-, Mg- and Zr-based alloy, Pd-based alloy ranks largest in the depth. Mg-based alloy is the second. And Zr-based alloy is the third. Further more the rank order of the viscosities of the alloys is Pd-, Mg- and Zr-based. It agrees well with the results of calculation. Therefore viscosity plays an important role in the microforming of the bulk amorphous alloy in the supercooled liquid state.« less