# Theoretical investigation of oxidation mechanism in Ti and its alloys

https://mdr.nims.go.jp/datasets/2e343708-5cbb-4170-a1d4-77309cfa76fc

## File

- [Ti2023_template-sahara-v3.docx](https://mdr.nims.go.jp/filesets/4b9ed384-fe9d-4eb2-8996-f21acc6b46ec/download) ([Detail](https://mdr.nims.go.jp/filesets/4b9ed384-fe9d-4eb2-8996-f21acc6b46ec.md))

## Id

2e343708-5cbb-4170-a1d4-77309cfa76fc

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-18T04:47:51.782168Z

## Updated at

2024-10-18T07:30:37.021251Z

## Published at

2024-10-18T07:30:37.133214Z

## Doi

https://doi.org/10.48505/nims.4873

## First published url



## Date published



## Recorded date published



## Resource type

conference_paper

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Theoretical investigation of oxidation mechanism in Ti and its alloys
  title_type: original
  lang: en

## Description

- description: "In the study, the mechanism of oxidation of Ti and its alloys are
    clarified using both of first principles calculations and machine learning. \r\nFirst,
    using first-principles calculations, we identified the mechanisms of the oxidation
    of α-Ti surfaces. In addition to the case of pure Ti case, the effect of alloying
    elements was also systematically analyzed. It is shown that the result of oxidation
    resistivity of alloys can be analyzed with their electronegativity. Next, we built
    a machine learning model to predict the parabolic rate constant, kp, for high
    temperature oxidation of Ti alloys. Exploring the experimental studies on high-temperature
    oxidation of Ti alloys, the dataset for machine learning was built. It is shown
    that the model can predict kp well. \r\n"
  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
  ror: https://ror.org/026v1ze26
- name: Somesh Kr. Bhattacharya
  role: author
  organization: National Institute for Materials Science
  department: Research Center for Structural Materials/Design and Producing Field/Computational
    Structural Materials Group
  ror: https://ror.org/026v1ze26
- name: Kanika Kohli
  role: author
  organization: Indian Institute of Science Education and Research Pune
- name: Prasenjit Ghosh
  role: author
  organization: Indian Institute of Science Education and Research Pune
- name: Kyosuke Ueda
  role: author
  organization: Tohoku Univ.
- name: Takayuki Narushima
  role: author
  organization: Tohoku Univ.

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## Keyword

- subject: high temperature oxidation
  schema: not_defined
- subject: parabolic rate constant
  schema: not_defined
- subject: first principles calculations
  schema: not_defined
- subject: machine learning
  schema: not_defined
- subject: electronegativity
  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: World Titanium Conference 2023(Ti-2023)
start_date: 2023-06-12
end_date: 2023-06-16
identifier: https://www.iom3.org/events-awards/world-titanium-conference-2023.html

## Related item



## Funding

- identifier: Japan Society for the promotion of Science KAKENHI grant (numbers 21H01607
    and 21H04603)
  funder_name: JSPS

## Instrument



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## Specimen



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## Fileset

- id: 4b9ed384-fe9d-4eb2-8996-f21acc6b46ec
  filename: Ti2023_template-sahara-v3.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 1802328
  md5: d2c84d45b3fae595560700247f99d94d

## Thumbnail

fileset_id: 4b9ed384-fe9d-4eb2-8996-f21acc6b46ec
filename: Ti2023_template-sahara-v3.docx