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説明:

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.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni

刊行年月日: 2024-12-31

出版者: Informa UK Limited

掲載誌:

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

研究助成金:

• Council for Science, Technology and Innovation 21H01607

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1080/27660400.2024.2412968

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更新時刻: 2024-12-05 12:47:48 +0900

MDRでの公開時刻: 2024-12-05 12:47:48 +0900