Abstract
This study aims to study the effect of several structural factors, such as number of atoms (N), shell thickness (d), and temperature (T), on the structure of amorphous iron nanoparticle (amorphous nano‐Fe) by using the molecular dynamics (MD) method with Sutton–Chen (SC) dip interaction and free boundary conditions. The structural parameters of amorphous nano‐Fe include their size (D), energy (E), radial distribution function (RDF), coordination number (CN), and coordination number density (CNd). The results show that the glass temperature (Tg) and the first peak position (r) of radial distribution function (RDF) have the values of Tg = 900 K and r = 2.55 Å, respectively. Furthermore, the values of parameters D and E are always proportional to N−1/3 and N−1, respectively. Regarding the effect of number of atoms, shell thickness, and the temperature on the structure of amorphous nano‐Fe, we found that the increase in atoms number leads to decrease in the RDF height and increase in the coordination number (CN). However, increasing temperature leads to decreasing the shell thickness of amorphous nano‐Fe.
Highlights
As ferromagnetic material, iron nanoparticles exhibit a transition temperature (Tm) in range from Tm = 1043 K to Tm = 1881 K [1]
Various many methods have been used to study the effect of influencing factors, such as number of atoms, shell thickness, and temperature, on the structure and phase transition of iron nanoparticle, such as theory methods, experiment methods, and simulation [12, 13] methods such as Green function method [14, 15] and Monte Carlo (MC) method [16] and Bethe model [17]
Based on the molecular dynamics (MD) method for Fe bulk, several authors found that its first peak position (r) of radial distribution function (RDF) was r = 2.55 A [18,19,20] whereas it was r = 2.54, 2.618, and 2.570 A, by using the experiment method, Neutrons, and X-rays, respectively [21, 22]
Summary
As reported, turning the size of nano-Fe might enhance their heat capacity, magnetism, and biomedical compatibility [11] In this regard, various many methods have been used to study the effect of influencing factors, such as number of atoms, shell thickness, and temperature, on the structure and phase transition of iron nanoparticle, such as theory methods, experiment methods, and simulation [12, 13] methods such as Green function method [14, 15] and Monte Carlo (MC) method [16] and Bethe model [17]. In the case of biomedical applications, to enhance their biological compatibility, the core/shell hybrid nanostructure has been developed using nonmagnetic materials (gold, silver, and polymer) as the shells In this case, a method for simulation of core/shell model has been used to identify structural characteristic quantities based on the formation of separate layers [44, 45]. To shed more light on this issue, in this study, we use the MD method with Sutton–Chen (SC) embedded interaction potential, the Verlet [46] algorithm, and free boundary conditions to research. e obtained results will serve as the basis for biomedical magnetic research in the future
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