# Subphase exploration for SmFe12-based permanent magnets by Gibbs energies obtained with first-principles cluster-expansion method

https://mdr.nims.go.jp/datasets/c3383a01-3b8e-4ea2-a88e-e8aad8063f1e

## Files

- [2023Jalcom_Enomoto(SmFeCu).pdf](https://mdr.nims.go.jp/filesets/fc1e9d13-99b5-47fc-97e0-525bddeffc86/download) ([Detail](https://mdr.nims.go.jp/filesets/fc1e9d13-99b5-47fc-97e0-525bddeffc86.md))
- [diff.pdf](https://mdr.nims.go.jp/filesets/3f57e27b-24cd-4974-a79d-55e25dc484f3/download) ([Detail](https://mdr.nims.go.jp/filesets/3f57e27b-24cd-4974-a79d-55e25dc484f3.md))

## Id

c3383a01-3b8e-4ea2-a88e-e8aad8063f1e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-04-28T05:15:35.028646Z

## Updated at

2025-04-15T23:30:24.554373Z

## Published at

2025-04-15T08:06:17.265485Z

## Doi

https://doi.org/10.48505/nims.4886

## First published url

https://doi.org/10.1016/j.jallcom.2023.169849

## Date published

2023-04-11

## Recorded date published

2023-7

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Subphase exploration for SmFe12-based permanent magnets by Gibbs energies
    obtained with first-principles cluster-expansion method
  title_type: original
  lang: en

## Description

- description: By examining Gibbs free energies for various phases, phase equilibria
    of the Sm-Fe-Cu ternary system are examined computationally to explore grain-boundary
    subphases of SmFe12-based rare-earth permanent magnets that are under development.
    A key quantity, the mixing enthalpy is examined from first principles. We show
    that the B2 Sm-Cu-Fe is a candidate for the subphase, where the solubility of
    Fe into Sm-Cu is better described by the cluster-expansion method finding attractive
    Cu-Fe interaction within the B2 sublattice. In addition, it is found that the
    liquid phase of Sm-Cu slightly including Fe directly equilibrates with SmFe12,
    which is consistent with experiments. We point out the possibility of liquid-phase
    sintering of the SmFe12-based magnets using this liquid phase without significant
    composition changes by the solidification.
  description_type: abstract
  lang: eng

## Creator

- name: Satoru Enomoto
  role: author
- name: Sonju Kou
  role: author
- name: Taichi Abe
  role: author
  orcid: https://orcid.org/0000-0002-5065-0939
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yoshihiro Gohda
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Phase stability
  schema: not_defined
- subject: CALHPAD
  schema: not_defined
- subject: Ab initio calculations
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2023-04-11
end_date: 2025-04-11

## Journal

- title: JOURNAL OF ALLOYS AND COMPOUNDS
  issn: '09258388'
  volume: '950'
  article_number: '169849'

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: fc1e9d13-99b5-47fc-97e0-525bddeffc86
  filename: 2023Jalcom_Enomoto(SmFeCu).pdf
  content_type: application/pdf
  size: 2816046
  md5: 444ca47e59adc32409007779e777e81d
- id: 3f57e27b-24cd-4974-a79d-55e25dc484f3
  filename: diff.pdf
  content_type: application/pdf
  size: 3065423
  md5: e7300bb7ea946afc14d0cb4a12c71108

## Thumbnail

fileset_id: 3f57e27b-24cd-4974-a79d-55e25dc484f3
filename: diff.pdf