# Development of a CALPHAD-coupled Phase-field Model for Predicting Microstructure Evolution in Fe–C Steels

https://mdr.nims.go.jp/datasets/72948d46-9d66-4f83-b2bf-74a3ee121d62

## File

- [112_TETSU-2025-086.pdf](https://mdr.nims.go.jp/filesets/7b0103d7-1e21-4cbb-b646-72a519dca0a7/download) ([Detail](https://mdr.nims.go.jp/filesets/7b0103d7-1e21-4cbb-b646-72a519dca0a7.md))

## Id

72948d46-9d66-4f83-b2bf-74a3ee121d62

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-04-23T05:57:00.039304Z

## Updated at

2026-04-23T06:00:40.930342Z

## Published at

2026-04-23T09:25:41.171774Z

## Doi



## First published url

https://doi.org/10.2355/tetsutohagane.tetsu-2025-086

## Date published

2026-04-15

## Recorded date published

2026

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Development of a CALPHAD-coupled Phase-field Model for Predicting Microstructure
    Evolution in Fe–C Steels
  title_type: original
  lang: en

## Description

- description: To predict the microstructures of steels, direct coupling of phase-field
    method and Calculation of Phase Diagrams (CALPHAD) databases is desirable. However,
    such direct coupling is challenging even for the binary Fe-C system. The first
    difficulty is that the local equilibrium condition becomes an implicit function,
    resulting in extremely high computational costs. The second difficulty is that
    the relationship between phase composition used in phase-field method and site
    fraction employed in CALPHAD method is nonlinear. In this study, a phase-field
    model for the Fe-C system is developed by combining Direct CALPHAD Coupling (DCC)
    model, which explicitly solves the local equilibrium condition, with a chain-rule
    formulation that links phase composition to site fractions. Numerical tests for
    phase solidification and   phase peritectic transformation demonstrated that the
    proposed model satisfies the local equilibrium condition with errors small enough
    to have no impact on the simulation results and accurately reproduces phase diagram
    at equilibrium condition. The developed approach provides a framework for simulating
    microstructure evolution directly coupled with CALPHAD database for steels containing
    interstitial elements such as carbon and nitrogen.
  description_type: abstract
  lang: und

## Creator

- name: Takumi Morino
  role: author
  orcid: https://orcid.org/0009-0005-0134-7713
- name: Machiko Ode
  role: author
  orcid: https://orcid.org/0000-0002-9500-5466
- name: Yusuke Matsuoka
  role: author
  orcid: https://orcid.org/0000-0001-5300-1726
- name: Shoichi Hirosawa
  role: author
  orcid: https://orcid.org/0000-0002-6572-2552

## Contact agent



## Publisher

organization: Iron and Steel Institute of Japan

## Managing organization



## Keyword

- subject: phase field
  schema: not_defined
- subject: CALPHAD
  schema: not_defined
- subject: Fe–C
  schema: not_defined
- subject: interstitial elements
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

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## Journal

- title: Tetsu-to-Hagane
  issn: '00211575'
  volume: '112'
  issue: '6'
  article_number: TETSU-2025-086

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## Funding

- identifier: JPMJAX25DK
  funder_name: JST
  description: JST創発的研究支援事業 ACT-X「多元系実用材料における組織発展予測手法の確立」
- identifier: 22K04794
  funder_name: 日本学術振興会
  description: 日本学術振興会 科学研究費助成事業「フェーズフィールド法「エコ」ソフトウエアの開発と公開研究課題」
- funder_name: 株式会社Niterra Materials

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## Fileset

- id: 7b0103d7-1e21-4cbb-b646-72a519dca0a7
  filename: 112_TETSU-2025-086.pdf
  content_type: application/pdf
  size: 1979018
  md5: 2d2426870242994ae4552d508713e432

## Thumbnail

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filename: 112_TETSU-2025-086.pdf