| Abstract Scope |
SmFe<sub>12</sub>-based compounds have been considered one of the most promising candidates for the next generation of high performance permanent magnet materials. SmFe<sub>12</sub>-based compounds exhibit excellent intrinsic hard magnetic properties with lesser amount of rare earth elements compare to other hard magnetic materials. However, it is difficult to synthesis the pure SmFe<sub>12</sub> in bulk due to its thermodynamic instability. Additional alloying elements helps stabilizing the structures but also degrades the magnetic properties. Finding suitable alloying elements which effectively stabilize the SmFe<sub>12</sub> structure and have minimum effect on the magnetic properties is experimentally expensive and time consuming. In this work, we performed systematic first-principles calculations to explore the finite temperature stability of various light alloying elements combing with several transition metal elements in SmFe<sub>12</sub>-based compounds. Several promising systems are predicted such as Sm(Fe,Co)<sub>12</sub>B, Sm(Fe,Co,B)<sub>12</sub>, and Sm(Fe,Co,V,Ti)<sub>12</sub> to be thermodynamically stable while still maintaining decent magnetic properties. |