Study of Effect of Size on Iron Nanoparticle by Molecular Dynamics Simulation

Pham Huu Kien, Yiachu Khamphone, Giap Thi Thuy Trang


We use molecular dynamics simulation to study iron Nanoparticles (NPs) consisting of 4000, 5000, and 6000 atoms at temperatures of 300 and 900 K. The crystallization and microstructure were analyzed through the pair radial distribution function (PRDF), the potential energy per atom, the distribution of atom types and dynamical local structure parameters <fx>, where x is the bcc, ico or 14. The simulation indicated that amorphous NP contains a large number of ico-type atoms that play a role in preventing crystallization. Amorphous NP is crystallized through transformations of f14 > 0 and fbcc = 0 type to bcc-type atoms when it is annealed at 900 K upon 40 ns. The growth of crystal clusters happens in parallel with the changing of their microstructure. The behavior of the crystal cluster resembles the nucleation process described by classical nucleation theory. Furthermore, we found that the amorphous NP has two parts: the core has a structure similar to that of amorphous bulk, while the surface structure is more porous and amorphous. Unlike amorphous NP, crystalline NP also has three parts: the core is the bcc, the next part is the distorted bcc and the surface is amorphous. Amorphous and crystalline NPs have part of a core which has a structure that does not depend on size.


Doi: 10.28991/HIJ-2021-02-03-01

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Nanoparticle; Crystallization; Molecular Dynamics; Amorphous Iron; Effect Size.


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DOI: 10.28991/HIJ-2021-02-03-01


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