# Site preference of dopant elements in Nd2Fe14B

## TL;DR

This study uses ab initio calculations to analyze how different dopant elements prefer specific sites in Nd2Fe14B and how this affects magnetic properties, providing insights for optimizing heat treatment processes.

## Contribution

It presents a detailed ab initio analysis of dopant site preferences and magnetic properties in Nd2Fe14B, highlighting differences between magnetic and non-magnetic calculations.

## Key findings

- Contrasting trends between magnetic and non-magnetic calculations.
- Identification of dopant site preferences affecting magnetic properties.
- Implications for heat treatment temperature optimization.

## Abstract

Ab initio calculations of formation energy and mixing energy for (Nd,R)2(Fe,Co)14B [R = rare-earth elements other than Nd] are presented to address the site preference of dopants and the corresponding magnetic properties. Contrasting trends between magnetic calculations and non-magnetic calculations are discussed in conjunction with the nature of localized moments in the metallic ferromagnetism at high temperatures. Implications on the optimal heat treatment temperature to maximize the intrinsic properties are discussed referring to the experimental Curie temperature.