A theoretical study of vibrational dynamics of Ti60Zr16V9Cu3Al3Be9 hexanary bulk metallic glass by pseudopotential theory and estimation of thermodynamic and elastic properties using BS approach

The phonon dynamics of longitudinal and transverse phonon eigen frequencies of the hexanary Ti60Zr16V9Cu3Al3Be9 bulk metallic glass (BMG) have been studied by applying BS computational approach. In absence of experimental findings, the pair correlation function g(r) is generated from interatomic pai...

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Bibliographic Details
Main Authors: Gandhi, Alkesh L., Vora, Aditya M.
Format: Conference Proceeding
Language:English
Subjects:
Amorphous materials
Dispersion curve analysis
Elastic properties
Metallic glasses
Phonons
Resonant frequencies
Thermodynamic properties
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Summary:The phonon dynamics of longitudinal and transverse phonon eigen frequencies of the hexanary Ti60Zr16V9Cu3Al3Be9 bulk metallic glass (BMG) have been studied by applying BS computational approach. In absence of experimental findings, the pair correlation function g(r) is generated from interatomic pair potential V(r)as suggested by Wills-Harrison (WH) theory. Shaw’s optimized model potential is applied with the pseudo-alloy-atom (PAA) model. Five different screening functions viz. Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are employed to study the relative influence of exchange and correlation effects. The phonon dispersion curves (PDCs) are generated in longitudinal and transverse branches for analysis of the collective mode of local excitations. Some of the elastic and thermodynamic properties are reported and found to be in acceptable agreement with data available in the literature.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0000487