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 ThMn${}_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th${}_2$Zn${}_{17}$ 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 ThMn${}_{12}$ phases.

arXiv comment7 pages, 8 figures