The effects of particle size and temperature on the stability and local structural evolutions of amorphous bulk and nanoparticles of the FeNi3 alloys

Date

2023-05-01

Author

Mehrabov, Amdulla
Irmak, Ece
Akdeniz, Mahmut Vedat

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Abstract: The effects of particle size (2-6 nm) and temperature (300-1900 K) on the stability and local structural evolutions of amorphous bulk and nanoparticles of the FeNi3 alloys have been studied by using classical molecular dynamics (MD) simulation method combined with embedded atom model (EAM) in Large- scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The nanoparticles were obtained from the unstable amorphous bulk FeNi3 alloys. MD simulations have been performed for glassy FeNi3 intermetallic alloy by making use of pairwise interatomic interaction potentials and electron densities calculated via EAM method. The formation and evolution of structures and their stability have been analyzed at a wide temperature range (300-1900 K) by calculating radial distribution functions (RDF), interatomic distances (ID), coordination numbers (CN), core-to-surface concentration profiles, as well as Voronoi analysis. According to the results, although some deviations in the structural properties occurred during the heat treatment, the amorphous nanoparticles exhibited the same crystal structure and local atomic configuration with its bulk counterpart at room temperature.Keywords: Fe-Ni, Amorphous, Bulk and Nanoparticles, Modelling and Simulations, Molecular dynamics,Embedded atom model

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https://hdl.handle.net/11511/112209

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Department of Metallurgical and Materials Engineering, Article