Dataset First‑Principles Optical Dielectric Properties of NiAl (Space Group 221)
Thien Duc Ngo (author) (Search by this author)
ORCID https://orcid.org/0000-0001-5123-9001
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
SAMURAI NIMS Researchers Directory SAMURAI
ORCID SAMURAI ;
Hai Dang Tran (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
;
Toan Phuoc Tran (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
;
Hiroshi Harada (author) (Search by this author)
National Institute for Materials Science
;
Tadaaki Nagao (author) (Search by this author)
ORCID https://orcid.org/0000-0002-6746-2686
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
SAMURAI NIMS Researchers Directory SAMURAI
ORCID SAMURAI
Collection

Citation
Thien Duc Ngo, Hai Dang Tran, Toan Phuoc Tran, Hiroshi Harada, Tadaaki Nagao. First‑Principles Optical Dielectric Properties of NiAl (Space Group 221). https://doi.org/10.1002/adpr.202400093

Description:

(abstract)

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).

Data origin type: simulation

Rights:

Keyword: high-temperature superalloys, intermetallics, nickel–aluminum, thermal emitters, thermophotonics

Date published: 2025-03-11

Publisher: Wiley

Journal:

Funding:

  • KAKENHI 16H06364

Manuscript type: Not a journal article

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

First published URL: https://doi.org/10.1002/adpr.202400093

Related item:

Other identifier(s):

Contact agent:

Updated at: 2026-06-12 08:30:20 +0900

Published on MDR: 2026-06-12 10:29:13 +0900

Chemical composition / 試料の化学組成

Specimen ID / 試料ID :

Description / 化学組成の説明 :

Category / カテゴリ :

Category description / カテゴリの説明 :

Chemical composition ID / 組成ID :

Software / ソフトウェア

Name / 名称 : VASP

Version / バージョン :

Description / 説明 : Vienna ab initio simulation package

Identifier / ソフトウェアID :

Computational method / 計算手法

Description / 説明 : Density Functional Theory

Category / カテゴリ :

Category description / カテゴリの説明 :

Calculated at / 計算時刻 :

Filename Size
Filename POSCAR
application/octet-stream
Size 372 Bytes Detail
Filename NiAl_sg221_df_xx.dat
application/octet-stream
Size 40.9 KB Detail