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.
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页数：7
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