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arXiv · 2112.09297

First-principles study on the stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ against 2-17 and unary phases ($R$ = Y, Nd, Sm)

Taro Fukazawa·Yosuke Harashima·Takashi Miyake
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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.

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Taro Fukazawa, Yosuke Harashima, Takashi Miyake. 2021-12-17. First-principles study on the stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ against 2-17 and unary phases ($R$ = Y, Nd, Sm). https://arxiv.org/abs/2112.09297

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