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28
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End of preview. Expand in Data Studio

Machine learning-based prediction of FeNi nanoparticle magnetization

Public data for "Machine learning-based prediction of FeNi nanoparticle magnetization", F. Williamson et al., Journal of Materials Research and Technology (2024). https://doi.org/10.1016/j.jmrt.2024.10.142.

ML Scripts

ML scripts are available on GitHub.

Data

Nanoparticles were simulated using LAMMPS.

A single LAMMPS input script from this extended repository was modiffied to obtain various NP topologies, by changing the spatial regions and spatial distribution of Fe and Ni atoms.

General data

  • name: The name of the nanoparticle
  • fe_s: The proportion of Fe atoms in the nanoparticle surface
  • ni_s: The proportion of Ni atoms in the nanoparticle surface
  • fe_c: The proportion of Fe atoms in the nanoparticle core
  • ni_c: The proportion of Ni atoms in the nanoparticle core
  • n_fe: The proportion of Fe atoms in the nanoparticle
  • n_ni: The proportion of Ni atoms in the nanoparticle
  • tmg: The magnetization of the nanoparticle
  • tmg_std: The standard deviation of the magnetization of the nanoparticle during measurement

Histograms:

g(r) (RDF); 100 bins from 0 to 5 Å

  • psd_1 - psd_100: Overall
  • psd11_1 - psd11_100: Fe-Fe
  • psd12_1 - psd12_100: Fe-Ni
  • psd22_1 - psd22_100: Ni-Ni

Z - Coordination number; 100 bins from 0 to 10

  • coordc_1 - coordc_100: Overall
  • coordc_fe_1 - coordc_fe_100: Fe
  • coordc_ni_1 - coordc_ni_100: Ni

U - Potential energy; 100 bins from -5 to -2 eV

  • pec_1 - pec_100
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