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Doping position estimation for FeRh-based alloys.

Egor Rumiantsev1,2, Kuzma Khrabrov3, Artem Tsypin4

  • 1AIRI, Kutuzovskiy Prospect 32 Bld. 1, Moscow, Russia, 121170. egor.rumiantsev@epfl.ch.

Scientific Reports
|September 4, 2024
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Summary
This summary is machine-generated.

This study clarifies whether dopants replace Iron (Fe) or Rhodium (Rh) in FeRh alloys using ab initio calculations. This research aids in designing new magnetic materials for applications like magnetic cooling.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • FeRh-based alloys exhibit notable magnetic phase transitions and magnetocaloric effects, making them suitable for magnetic cooling and drug delivery.
  • Substitution of Fe or Rh atoms with other transition metals can preserve magnetocaloric properties.
  • Identifying which atom (Fe or Rh) is substituted by a third element in FeRh alloys is currently unclear.

Purpose of the Study:

  • To resolve the ambiguity regarding Fe or Rh atom substitution in doped FeRh alloys.
  • To develop a predictive approach for determining dopant site preference (Fe vs. Rh).
  • To provide insights into the electronic and structural drivers of substitution behavior.

Main Methods:

  • Utilized ab initio calculations to investigate doped FeRh alloy systems.
  • Developed a predictive model to determine whether dopants substitute Fe or Rh atoms.
  • Generated a dataset of ab initio calculations for doped FeRh alloys.

Main Results:

  • Successfully proposed and validated an approach to predict Fe vs. Rh substitution.
  • Identified key electronic and structural factors influencing dopant site preference.
  • Compiled a comprehensive dataset of computational results for doped FeRh alloys.

Conclusions:

  • The study clarifies atom substitution patterns in doped FeRh alloys, advancing fundamental understanding.
  • The predictive approach and dataset will facilitate data-driven design of novel FeRh-based materials.
  • Findings support the development of advanced materials for magnetic cooling and other applications.