# First-principles phase field method of microstructures in high-temperature alloys

https://mdr.nims.go.jp/datasets/a43a3907-0ce0-49cd-966f-da7c278fff7d

## File

- [Abstract 00541.pdf](https://mdr.nims.go.jp/filesets/7c236cc5-9520-46ed-a275-f5b84c56bb33/download) ([Detail](https://mdr.nims.go.jp/filesets/7c236cc5-9520-46ed-a275-f5b84c56bb33.md))

## Id

a43a3907-0ce0-49cd-966f-da7c278fff7d

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-10T03:16:39.943050Z

## Updated at

2025-12-15T08:07:55.220176Z

## Published at

2025-12-19T05:11:47.803416Z

## Doi

https://doi.org/10.48505/nims.6020

## First published url



## Date published



## Recorded date published



## Resource type

conference_presentation

## Manuscript type

na

## Collection



## Title

- title: First-principles phase field method of microstructures in high-temperature
    alloys
  title_type: original
  lang: en

## Description

- description: It is important to predict microstructures by computer simulation for
    effective design of high temperature alloys. However, since conventional phase
    field method has no ability of prediction because it uses empirical parameter
    to adjust to match experimental data. While first-principles calculations can
    not directly treat microstructures, whose typical length scale is 10μm. To overcome
    the problem, in this presentation, we will show the results of microstructure
    prediction of alloys by a first-principles phase field method (FPPF), which is
    originally developed by our research group. In order to combine computational
    methods at different scales from nanoscale (first-principles calculations) to
    macroscale (phase field method), the potential renormalization theory and cluster
    expansion theory are used to obtain the free energy function as a step-wise function
    of the concentration φX of element X. Then solve the macroscale Cahn-Hilliard
    equation. We will show that the FPPF can predict microstructures of alloys such
    as Ni-Al alloy, Ti-6Al-4V alloy, Ti-Pt alloys and so on at high temperature region
    without any empirical parameter. For example, in the case of Ni-Al alloys at 1300K,
    the resulting patterns including cuboidal shaped precipitations are in excellent
    agreement with the experimental microstructures in each composition region of
    the Ni-Al phase diagram.
  description_type: abstract
  lang: eng

## Creator

- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
  department: Research Center for Structural Materials/Materials Evaluation Field/Computational
    Structural Materials Group
- name: Rohit Sanjay Dahule
  role: author
  orcid: https://orcid.org/0000-0002-2768-8808
  organization: National Institute for Materials Science
  department: Research Center for Structural Materials/Materials Evaluation Field/Computational
    Structural Materials Group
- name: Thi Nu Pham
  role: author
  organization: Yokohama National University
- name: Swastibrata Bhattacharyya
  role: author
  organization: Birla Institute of Technology and Science
- name: Riichi Kuwahara
  role: author
  organization: Dassault Systemes K. K.
- name: Kaoru Ohno
  role: author
  organization: Yokohama National University

## Contact agent



## Publisher



## Managing organization



## Keyword

- subject: high-temperature alloys
  schema: not_defined
- subject: first-principles phase field method
  schema: not_defined
- subject: Ni-Al alloy
  schema: not_defined
- subject: Ti-6Al-4V alloy
  schema: not_defined
- subject: multi-scale modeling
  schema: not_defined
- subject: renormalization
  schema: not_defined
- subject: potential renormalization
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference

name: E-MRS 2025 Fall Meeting (European Materials Research Society)
start_date: 2025-09-15
end_date: 2025-09-18
identifier: https://www.european-mrs.com/meetings/2025-fall-meeting

## 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: 7c236cc5-9520-46ed-a275-f5b84c56bb33
  filename: Abstract 00541.pdf
  content_type: application/pdf
  size: 68392
  md5: 689414118882d3b002d9085600ad3ee0

## Thumbnail

fileset_id: 7c236cc5-9520-46ed-a275-f5b84c56bb33
filename: Abstract 00541.pdf