Understanding the relationship between structural and dynamic properties in binary Mg-Al metallic liquids from molecular dynamics simulations

The structure and dynamics of the Mg-Al alloy for the different compositions were investigated using the embedded atom method (EAM) of molecular dynamics modeling. The results found that the icosahedral-like, mixed, and crystal-like increases with the temperature during the cooling process. When the...

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Bibliographic Details
Published in:Materials today communications 2024-12, Vol.41, p.110494, Article 110494
Main Authors: Samiri, A., Khmich, A., Hasnaoui, A.
Format: Article
Language:English
Subjects:
Activatio0n energy and viscosity
Binary metallic glass
Icosahedral short-range order
Molecular dynamics
Self-diffusion coefficient
Voronoi polyhedral
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Summary:The structure and dynamics of the Mg-Al alloy for the different compositions were investigated using the embedded atom method (EAM) of molecular dynamics modeling. The results found that the icosahedral-like, mixed, and crystal-like increases with the temperature during the cooling process. When the temperature reaches the glass transition temperature (Tg) the last two types of clusters decrease with the temperature. The temperature Tg was determined using the Wendt-Abraham parameter, which found that it increases with increases in the fraction of Al. Investigations also revealed that the activation energy (Ea) decreases at higher temperatures and increases at temperatures below Tg. Additionally, viscosity was computed using the Vogel–Fulcher–Tammann (VFT) equation, showing a decrease in temperature in the supercooled liquid state. Moreover, an increase in the fraction of Al resulted in reduced fragility of the liquids. [Display omitted]
ISSN:2352-4928
2352-4928
DOI:10.1016/j.mtcomm.2024.110494