# First‑Principles Optical Dielectric Properties of NiAl (Space Group 221)

https://mdr.nims.go.jp/datasets/02fb9005-588e-438a-bbdd-c02c5df7b2c3

## File

- [POSCAR](https://mdr.nims.go.jp/filesets/4d6957df-ae33-462b-8200-0b30eb82badc/download) ([Detail](https://mdr.nims.go.jp/filesets/4d6957df-ae33-462b-8200-0b30eb82badc.md))
- [NiAl_sg221_df_xx.dat](https://mdr.nims.go.jp/filesets/4075d106-a581-4351-a5bd-ce152105a095/download) ([Detail](https://mdr.nims.go.jp/filesets/4075d106-a581-4351-a5bd-ce152105a095.md))

## Id

02fb9005-588e-438a-bbdd-c02c5df7b2c3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-02T08:13:43.331523Z

## Updated at

2026-06-11T23:30:20.186700Z

## Published at

2026-06-12T01:29:13.881650Z

## Doi

https://doi.org/10.48505/nims.6323

## First published url

https://doi.org/10.1002/adpr.202400093

## Date published

2025-03-11

## Recorded date published

2025-4

## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: First‑Principles Optical Dielectric Properties of NiAl (Space Group 221)
  title_type: original
  lang: en

## Description

- description: 'The calculated dielectric function of NiAl, identified as one of the
    most promising Ni-Al intermetallic compounds, is presented. These data were used
    to generate the visualizations in Figure 2 (a, b) of the article "Infrared Thermophotonics:
    Theoretical Benchmarking of Ni-Al Superalloys" (https://doi.org/10.1002/adpr.202400093).'
  description_type: abstract
  lang: en

## Creator

- name: Thien Duc Ngo
  role: author
  orcid: https://orcid.org/0000-0001-5123-9001
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics
- name: Hai Dang Tran
  role: author
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics
- name: Toan Phuoc Tran
  role: author
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics
- name: Hiroshi Harada
  role: author
  organization: National Institute for Materials Science
- name: Tadaaki Nagao
  role: author
  orcid: https://orcid.org/0000-0002-6746-2686
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics

## Contact agent



## Publisher

organization: Wiley
ror: https://ror.org/

## Managing organization



## Keyword

- subject: high-temperature superalloys
  schema: not_defined
- subject: intermetallics
  schema: not_defined
- subject: nickel–aluminum
  schema: not_defined
- subject: thermal emitters
  schema: not_defined
- subject: thermophotonics
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- title: 'Infrared Thermophotonics: Theoretical Benchmarking of Ni–Al Superalloys'
  identifier: https://doi.org/10.1002/adpr.202400093
  identifier_type: DOI
  relation_type: is_supplement_to
  related_item_type: journal_article

## Funding

- identifier: 16H06364
  funder_name: KAKENHI

## 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

- description: Density Functional Theory

## Energy level/transition state



## Software

- name: VASP
  description: 'Vienna ab initio simulation package '

## Custom property



## Fileset

- id: 4d6957df-ae33-462b-8200-0b30eb82badc
  filename: POSCAR
  content_type: application/octet-stream
  size: 372
  md5: eb9e3be47e01f4a052df5f362966c872
- id: 4075d106-a581-4351-a5bd-ce152105a095
  filename: NiAl_sg221_df_xx.dat
  content_type: application/octet-stream
  size: 41926
  md5: 1fa2b3faba13c63605b4619670dcf0b3

## Thumbnail