Molecular dynamics simulation of liquid and amorphous Fe nanoparticles

Area of Science:

• Materials Science
• Nanotechnology
• Computational Physics

Background:

• Iron nanoparticles exhibit unique properties influenced by size and phase.
• Understanding their structure is crucial for applications in catalysis, medicine, and electronics.

Purpose of the Study:

• To investigate the structural properties of liquid and amorphous iron nanoparticles.
• To analyze the local atomic ordering and compare it with bulk iron.
• To determine the size dependence of the glass transition temperature.

Main Methods:

• Molecular dynamics (MD) simulations were employed.
• The Pak-Doyam interatomic potential was utilized.
• Structural analysis included radial distribution function (RDF), coordination number distribution, and radial density profile.
• Honeycutt-Andersen (HA) analysis was used to detect local icosahedral order.

Main Results:

• Detailed analysis of surface and core structures of iron nanoparticles.
• Identification of local icosahedral order within nanoparticles, differing from bulk iron.
• Calculation of potential and surface energies for nanoparticles.
• Investigation of the size dependence of the glass transition temperature.

Conclusions:

• Iron nanoparticles exhibit distinct structural characteristics compared to their bulk counterparts.
• Local icosahedral ordering is a significant feature in these nanoparticles.
• The study provides insights into the energetic properties and phase transitions of iron nanoparticles.