First-principles study on the stability of (R, Zr)(Fe, Co, Ti)12 against 2-17 and unary phases (R = Y, Nd, Sm)
Abstract
The stability of (R, Zr)(Fe, Co, Ti)12 with a ThMn12 structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th2Zn17 structure and the unary phases of R, Zr, Fe, Co, and Ti simultaneously by constructing a quinary energy convex hull. From the analysis, we list the stable phases at zero temperature, and show possible stable and metastable ThMn12 phases.
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