Doping Position Estimation for FeRh-based alloys

Abstract FeRh-based alloys have attracted considerable interest for their magnetic phase transitions and significant magnetocaloriceffects. These properties make them promising candidates for fundamental research and practical applications in areasincluding magnetic cooling and targeted drug delivery. A primary concern regarding FeRh-based alloys is Rhodium’s highcost. A potential strategy to alleviate these issues involves partially substituting Rhodium with a transition metal (therebyreducing its concentration within the alloy), as certain substitutions retain the alloy’s magnetocaloric properties. However, evenunder conditions of a particular structural type and without considering competing phases, it is unclear which atom is replacedupon the introduction of a third element. This paper addresses this ambiguity through ab initio calculations. We propose anapproach to predict whether a dopant will replace Fe or Rh, offering insights into the electronic and structural factors influencingsubstitution. Furthermore, we provide a dataset of ab initio calculations on doped FeRh alloys, facilitating future data-drivenmodeling efforts. Our findings contribute to the design of novel alloys for experimental exploration and industrial applications.