Theoretical Correlation of Elemental Distribution of Nd and Pr in Ce-Fe-B Microstructure With Hard Magnetic Properties

Abstract

Relatively resource-rich but property inferior-Ce-Fe-B magnet can be improved by partial replacement of Ce by Nd and/or Pr. In addition to the amount of Nd/Pr, their distribution profile in microstructure plays an important role. From our first principles density functional theory (DFT) calculation, the substitution energy of Ce by Pr/Nd is negative in Ce <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> Fe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">14</sub> B (2:14:1) while that for laves phase, CeFe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> is positive, implying that Nd/Pr stabilize 2:14:1 and suppress the formation of the CeFe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> phase. Micromagnetic simulation indicates that homogenized distribution of Nd/Pr improves squareness of demagnetization curve, while core (Ce-rich)-shell (Nd/Pr-rich) 2:14:1 grain structure enhances coercivity. Magnetic properties of Ce-Fe-B can be optimized by manipulating distribution profile of chemical element in microstructure based on their subtle difference in thermodynamic property, which is an effective pathway to design optimized chemical composition and processing route for high-performance magnet.