# First-principles thermodynamic modeling for the Al-Nb-Ni ternary system

https://mdr.nims.go.jp/datasets/152c4ce3-451c-44c7-b4e3-e54251e1268f

## File

- [STAMMethods4(2024)2412968.pdf](https://mdr.nims.go.jp/filesets/18d3dfe9-b0ba-499b-9129-a1bc6d965767/download) ([Detail](https://mdr.nims.go.jp/filesets/18d3dfe9-b0ba-499b-9129-a1bc6d965767.md))

## Id

152c4ce3-451c-44c7-b4e3-e54251e1268f

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-29T02:07:54.793077Z

## Updated at

2024-12-05T03:47:48.770714Z

## Published at

2024-12-05T03:47:48.838178Z

## Doi



## First published url

https://doi.org/10.1080/27660400.2024.2412968

## Date published

2024-12-31

## Recorded date published

2024-12-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
  title_type: original
  lang: en

## Description

- description: 'In CALPHAD methodology, used for thermodynamic database construction,
    the first-principles calculations based on the density functional theory have
    increasingly become important tool to provide an input data for assessing the
    thermodynamic database. As the advancement in computational power, it is evident
    that the first-principles calculations has become integral part for determining
    the thermodynamic properties of the phases within the multi-component system than
    the time consuming and costly experimental procedures. The alloys development
    process can be significantly accelerated, especially in the complex multi-component
    systems. With first-principles data for both end-members thermodynamic descriptions
    and interaction parameters, the Al-Nb-Ni ternary thermodynamic database construction
    can be rapidly established. Without relying on any experimental data for solid-state
    phases, the first-principles Al-Nb-Ni thermodynamic database can exhibits most
    of the features comparing with the experimental phase diagram. '
  description_type: abstract
  lang: und

## Creator

- name: Arkapol Saengdeejing
  role: author
  orcid: https://orcid.org/0000-0001-8739-3262
  organization: National Institute for Materials Science
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Yoshiaki Toda
  role: author
  orcid: https://orcid.org/0000-0002-8343-2890
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: CALPHAD
  schema: not_defined
- subject: density functional theory
  schema: not_defined
- subject: SQS
  schema: not_defined
- subject: first principles
  schema: not_defined
- subject: thermodynamic database
  schema: not_defined
- subject: Al-Nb-Ni
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 'Science and Technology of Advanced Materials: Methods'
  issn: '27660400'
  volume: '4'
  issue: '1'
  article_number: '2412968'

## Conference



## Related item



## Funding

- identifier: 21H01607
  funder_name: Council for Science, Technology and Innovation

## 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: 18d3dfe9-b0ba-499b-9129-a1bc6d965767
  filename: STAMMethods4(2024)2412968.pdf
  content_type: application/pdf
  size: 2280845
  md5: a1132eacaa6f14b6644207eba704ad24

## Thumbnail

fileset_id: 18d3dfe9-b0ba-499b-9129-a1bc6d965767
filename: STAMMethods4(2024)2412968.pdf