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Formation energy of γ/γ′′ interfaces in Inconel 718 superalloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0009-0008-4869-8395
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-2845-8043
VTT Technical Research Centre of Finland Ltd, Espoo, FI-02044, Finland.
College of Aerospace Engineering, Xiamen University, Xiamen, 361005, China.
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2025 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 49, article id 114220Article in journal (Refereed) Published
Abstract [en]

The formation energy of the coherent interface between the primary strengthening phase γ ′ ′ and γ matrix in Inconel 718 alloy is investigated using ab initio calculations. We begin by examining the interface energy of the ordered Ni/Ni 3 Nb system. A negligible interface energy (1 mJ/m 2 ) is obtained for the nonmagnetic state, which is explained by a nearest-neighbor layer interaction model. Allowing for spin polarization within both face-centered cubic (FCC) and D0<inf>22</inf> structures increases the interface energy to 181 mJ/m 2 . The strong magnetic dependence of the formation energy of the ordered Ni/Ni 3 Nb interface arises primarily from the different magnetic behavior of Ni in FCC and D0<inf>22</inf> phases. A detailed analysis of the site preference of minor elements in the γ ′ ′ phase shows that Fe and Cr occupy the Ni-site, while Al, Mo, and Ti tend to occupy the Nb-site. The coherent interface energy of the γ / γ ′ ′ interface is predicted to be 257 mJ/m 2 for the paramagnetic state and 255 mJ/m 2 for the ferromagnetic state. The closeness of these formation energies reflects a similar magnetic response from both phases. The sensitivity of the γ / γ ′ ′ interface energy to variations in the γ and γ ′ ′ compositions is also investigated. Only small variations are revealed for the reported composition intervals. Our predictions serve as input for further theoretical simulations and as a reference for experimental investigations.

Place, publisher, year, edition, pages
Elsevier BV , 2025. Vol. 49, article id 114220
Keywords [en]
First-principles calculations, Interface energy, Ni-based superalloy, Ni3Nb phase
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-373152DOI: 10.1016/j.mtcomm.2025.114220ISI: 001615853500001Scopus ID: 2-s2.0-105020986577OAI: oai:DiVA.org:kth-373152DiVA, id: diva2:2015420
Note

QC 20251121

Available from: 2025-11-21 Created: 2025-11-21 Last updated: 2026-05-29Bibliographically approved

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Xiong, ZiyiLi, WeiVitos, Levente

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