# Atomistic model analysis of the spin reorientation transition in                    <math>                      <mrow>                        <msub>                          <mrow>                            <mo>(</mo>                            <msub>                              <mi>Nd</mi>                              <mrow>                                <mn>1</mn>                                <mo>−</mo>                                <mi>x</mi>                              </mrow>                            </msub>                            <msub>                              <mi>Dy</mi>                              <mi>x</mi>                            </msub>                            <mo>)</mo>                          </mrow>                          <mn>2</mn>                        </msub>                        <msub>                          <mi>Fe</mi>                          <mn>14</mn>                        </msub>                        <mi>B</mi>                      </mrow>                    </math>                    systems

https://mdr.nims.go.jp/datasets/6c5773ff-b6c7-4ff2-8ad5-1073ab4e63c2

## File

- [Supplemental_Material_Nishino.pdf](https://mdr.nims.go.jp/filesets/64b07e89-fa35-4def-a29f-9a7a36f8e9da/download) ([Detail](https://mdr.nims.go.jp/filesets/64b07e89-fa35-4def-a29f-9a7a36f8e9da.md))
- [2026_PRB_Nishino_accepted.pdf](https://mdr.nims.go.jp/filesets/62633320-ccba-451e-a26b-67ff657b41b1/download) ([Detail](https://mdr.nims.go.jp/filesets/62633320-ccba-451e-a26b-67ff657b41b1.md))

## Id

6c5773ff-b6c7-4ff2-8ad5-1073ab4e63c2

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-02-18T01:34:57.677238Z

## Updated at

2026-02-19T07:30:18.346752Z

## Published at

2026-02-19T05:09:15.574674Z

## Doi

https://doi.org/10.48505/nims.6184

## First published url

https://doi.org/10.1103/kdjg-bhy8

## Date published

2026-02-17

## Recorded date published

2026-2

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: |-
    Atomistic model analysis of the spin reorientation transition in
                        <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML">
                          <mml:mrow>
                            <mml:msub>
                              <mml:mrow>
                                <mml:mo>(</mml:mo>
                                <mml:msub>
                                  <mml:mi>Nd</mml:mi>
                                  <mml:mrow>
                                    <mml:mn>1</mml:mn>
                                    <mml:mo>−</mml:mo>
                                    <mml:mi>x</mml:mi>
                                  </mml:mrow>
                                </mml:msub>
                                <mml:msub>
                                  <mml:mi>Dy</mml:mi>
                                  <mml:mi>x</mml:mi>
                                </mml:msub>
                                <mml:mo>)</mml:mo>
                              </mml:mrow>
                              <mml:mn>2</mml:mn>
                            </mml:msub>
                            <mml:msub>
                              <mml:mi>Fe</mml:mi>
                              <mml:mn>14</mml:mn>
                            </mml:msub>
                            <mml:mi mathvariant="normal">B</mml:mi>
                          </mml:mrow>
                        </mml:math>
                        systems
  title_type: original
  lang: en

## Description

- description: Neodymium (Nd) magnets (Nd2Fe14B) are important permanent magnets due
    to their strong coercive force, which contributes to high-efficiency energy conversion
    technologies. This coercivity is often enhanced by substituting dysprosium (Dy).
    Therefore, understanding the magnetic properties of Dy-substituted systems, (Nd1−xDyx
    )2Fe14B, is essential. We investigate the spin reorientation transition in (Nd1−xDyx
    )2Fe14B using a recently developed atomistic modeling approach. This modeling
    method captures the microscopic mechanisms of magnetic interactions and temperature
    effects, including thermal fluctuations. We study the x dependence of the spin
    reorientation transition temperature (TSR) and the canting angle (θ) of the total
    magnetization using an importance-sampling Monte Carlo method, based on a model
    with microscopic parameters derived primarily from first-principles calculations.
    Our estimates of TSR and θ are consistent with experimental results. We also compare
    our results with those obtained from a previous mean-field-like study and show
    significant differences, particularly at higher Dy concentrations. Our model more
    accurately captures experimental trends in this regime. We attribute this improvement
    to more accurate representations of canting angles and anisotropy energies of
    the constituent atoms. Additionally, we investigate an anomalous behavior in the
    total magnetization of (Nd1−xDyx )2Fe14B. We find a nondifferentiable point in
    the magnetization at TSR, which becomes more pronounced with increasing x, peaking
    at x = 0.5. We discuss the origin of this anomaly in detail through an analysis
    of the magnetic properties of the constituent atoms.
  description_type: abstract
  lang: und

## Creator

- name: Masamichi Nishino
  role: author
  orcid: https://orcid.org/0000-0002-2060-2303
- name: Rachida Lamouri
  role: author
  orcid: https://orcid.org/0000-0003-1820-5277
- name: Hisazumi Akai
  role: author

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: Spin reorientation transition
  schema: not_defined
- subject: Crystal-field theory
  schema: not_defined
- subject: Magnetic phase transitions
  schema: not_defined
- subject: Monte Carlo methods
  schema: not_defined
- subject: Transition-metal rare-earth alloys
  schema: not_defined
- subject: Permanent magnets
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Physical Review B
  issn: '24699950'
  volume: '113'
  issue: '6'
  article_number: '064427'

## Conference



## Related item



## Funding

- identifier: 24K01332
  funder_name: Ministry of Education, Culture, Sports, Science and Technology (MEXT)
  description: Grants-in-Aid for Scientific Research B

## 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

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  filename: Supplemental_Material_Nishino.pdf
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  size: 135268
  md5: 6dedc3622bc11062e833d700ef5932e3
- id: 62633320-ccba-451e-a26b-67ff657b41b1
  filename: 2026_PRB_Nishino_accepted.pdf
  content_type: application/pdf
  size: 1250445
  md5: 4b96b3a20e522737e5b548a23ac2777d

## Thumbnail

fileset_id: 62633320-ccba-451e-a26b-67ff657b41b1
filename: 2026_PRB_Nishino_accepted.pdf