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Melting of FePt nanoparticles studied using DFT
Paweł T Jochym1, Jan Łażewski1, Przemysław Piekarz1
1Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Cracow, Poland. pawel.jochym@ifj.edu.pl.
Physical Chemistry Chemical Physics : PCCP
|May 31, 2023
Summary
Density Functional Theory (DFT) molecular dynamics reveal that platinum-terminated iron-platinum (FePt) nanoparticles exhibit superior thermal stability compared to iron-terminated variants, crucial for high-temperature applications.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Iron-platinum (FePt) nanoparticles are vital for applications requiring high thermal stability.
- Understanding their thermodynamical stability is crucial for optimizing their performance.
Purpose of the Study:
- To investigate the thermodynamical stability of different FePt nanoparticle configurations.
- To determine the influence of termination (Fe or Pt) and structure (icosahedral, cuboctahedral) on nanoparticle stability.
Main Methods:
- Density Functional Theory (DFT) molecular dynamics simulations were employed.
- Simulations covered a range of temperatures above melting points.
- Stability was assessed using energy differences and atomic root-mean-square displacement.
Main Results:
- FePt nanoparticles with icosahedral symmetry and 55 atoms were studied, including Fe-terminated (Fe43Pt12) and Pt-terminated (Fe12Pt43) variants.
- A cuboctahedral Fe24Pt31 nanoparticle was also analyzed.
- Pt-termination significantly enhanced the stability of icosahedral FePt nanoparticles.
- Fe-terminated nanoparticles showed high structural instability.
Conclusions:
- Platinum termination is critical for enhancing the thermal stability of FePt nanoparticles.
- The findings provide insights into designing robust FePt nanoparticles for demanding applications.
- The study self-consistently included magnetic interactions, offering a more complete stability analysis.
