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
- Russian Academy of Sciences, Landau Institute for Theoretical Physics (Russian Federation)
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.
- OSTI ID:
- 22617175
- Journal Information:
- Journal of Experimental and Theoretical Physics, Journal Name: Journal of Experimental and Theoretical Physics Journal Issue: 2 Vol. 123; ISSN JTPHES; ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM COMPOUNDS
AMORPHOUS STATE
CLUSTER ANALYSIS
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