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

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dc.contributor.author Fukazawa, Taro en
dc.contributor.author Harashima, Yosuke en
dc.contributor.author Miyake, Takashi en
dc.date.accessioned 2022-08-08T02:33:04Z en
dc.date.available 2022-08-08T02:33:04Z en
dc.date.issued 2022-05-09 en
dc.identifier.uri http://hdl.handle.net/10061/14765 en
dc.description.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. en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.isreplacedby https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.054404 en
dc.rights Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license(https://creativecommons.org/licenses/by/4.0/). Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. en
dc.title First-principles study on the stability of (R, Zr)(Fe, Co, Ti)12 against 2-17 and unary phases (R = Y, Nd, Sm) en
dc.type.nii Journal Article en
dc.contributor.transcription ハラシマ, ヨウスケ ja
dc.contributor.alternative 原嶋, 庸介 ja
dc.textversion none en
dc.identifier.eissn 2475-9953 en
dc.identifier.jtitle Physical Review Materials en
dc.identifier.volume 6 en
dc.identifier.issue 5 en
dc.relation.doi 10.1103/PhysRevMaterials.6.054404 en
dc.identifier.artnum 054404 en
dc.identifier.NAIST-ID 74657628 en

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