skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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.. Mon . "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 = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}