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

被引：6

作者：

Fukazawa, Taro ^{[1
,2
]}

Harashima, Yosuke ^{[1
,2
,3
,4
]}

Miyake, Takashi ^{[1
,2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, CD FMat, Tsukuba, Ibaraki 3058568, Japan

[2] Natl Inst Mat Sci, ESICMM, Tsukuba, Ibaraki 3050047, Japan

[3] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058577, Japan

[4] Nara Inst Sci & Technol, Div Mat Sci, Ikoma, Nara 6300192, Japan

来源：

PHYSICAL REVIEW MATERIALS | 2022年 / 6卷 / 05期

关键词：

COHERENT-POTENTIAL APPROXIMATION; MAGNETIC-PROPERTIES; INTERMETALLIC COMPOUNDS; ELECTRONIC-STRUCTURE; COMPOUND; THMN12; RICH; TI;

D O I：

10.1103/PhysRevMaterials.6.054404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：7

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