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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.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni

Date published: 2024-12-31

Publisher: Informa UK Limited

Journal:

• Science and Technology of Advanced Materials: Methods (ISSN: 27660400) vol. 4 issue. 1 2412968

Funding:

• Council for Science, Technology and Innovation 21H01607

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1080/27660400.2024.2412968

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Updated at: 2024-12-05 12:47:48 +0900

Published on MDR: 2024-12-05 12:47:48 +0900