Investigating the Impact of Ce and Gd on the Magnetic and Mechanical Properties of Nd2Fe14B Permanent Magnets

Neodymium-based permanent magnets (Nd2Fe14B) are widely applied in technologies such as electric vehicles and wind turbines due to their high magnetic strength and resistance to demagnetization. Despite these advantages, their performance is limited by a low operating temperature (<585 K) and poor mechanical properties. This study explores the influence of rare earth substitutions, specifically Gd and Ce, on the structural, electronic, mechanical, and magnetic behaviour of Nd2Fe14B using ab initio density functional theory. Thermodynamic stability, assessed via heats of formation, indicates NdCeFe14B as the most stable composition. Partial substitution with Gd enhances ductility, mechanical stability, magnetic strength, and Curie temperature, offering a pathway to improved permanent magnets. These insights support the design of advanced magnetic materials with higher operating temperatures and superior mechanical performance.