(S7.22-S0122)Phase Stability Study of NdFe12 and SmFe12 Compound: Thermodynamic, Electronic and Dynamic Stability from First-principles

摘要

NdFe12 and SmFe12 compounds have become very interesting research subject since theydemonstrated excellent magnetic properties compare to Nd2Fe14B permanent magnets [1].However, due to the thermodynamic instability of both structures, it is very difficultto synthesize the materials in bulk quantity. Additional elements such as Ti and Co areusually required to stabilize the structure.