Grain boundary segregation in Ni-base alloys: A combined atom probe tomography and first principles study

Anna Ebner, Severin Jakob, Helmut Clemens, Reinhard Pippan, Verena Maier-Kiener, Shuang He, Werner Ecker, Daniel Scheiber, V.I. Razumovskiy

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

2 Zitate (Scopus)


Grain boundary engineering (GBE) plays an important role in the design of new polycrystalline materials with enhanced mechanical properties. This approach has been shown to be very effective in design of Ni-base alloys, where grain boundary segregation is expected to play a central role in defining their mechanical behavior. In the present work, we apply a powerful combination of advanced experimental and theoretical methods to reveal the grain boundary chemistry of the 725 Ni-base alloy at the atomic level. The methods of investigation comprise atom probe tomography (APT) measurements and density functional theory (DFT) calculations. We also propose a way to cross-validate DFT and APT results in a DFT-based model approach for evaluation of the interfacial excess as a function of the heat treatment history of the material and its chemistry. Both theoretical and experimental methods are applied to a detailed analysis of the GB chemistry of three modifications of the 725 alloy and the results of this investigation are presented and discussed in detail.

FachzeitschriftActa materialia
Frühes Online-Datum30 Sept. 2021
PublikationsstatusVeröffentlicht - Dez. 2021

Bibliographische Notiz

Funding Information:
The authors gratefully acknowledge the financial support under the scope of the COMET program within the K2 Center ǣIntegrated Computational Material, Process and Product Engineering (IC-MPPE)ǥ (Project No 859480). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol. The computational results presented have been achieved using the Vienna Scientific Cluster (VSC).

Publisher Copyright:
© 2021 The Authors

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