Grain boundary segregation in Ni-base alloys: A combined atom probe tomography and first principles study
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in: Acta materialia, Jahrgang 221.2021, Nr. December, 117354, 12.2021.
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
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TY - JOUR
T1 - Grain boundary segregation in Ni-base alloys: A combined atom probe tomography and first principles study
AU - Ebner, Anna
AU - Jakob, Severin
AU - Clemens, Helmut
AU - Pippan, Reinhard
AU - Maier-Kiener, Verena
AU - He, Shuang
AU - Ecker, Werner
AU - Scheiber, Daniel
AU - Razumovskiy, V.I.
N1 - Publisher Copyright: © 2021 The Authors
PY - 2021/12
Y1 - 2021/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85116704139&partnerID=8YFLogxK
U2 - 10.1016/j.actamat.2021.117354
DO - 10.1016/j.actamat.2021.117354
M3 - Article
VL - 221.2021
JO - Acta materialia
JF - Acta materialia
SN - 1359-6454
IS - December
M1 - 117354
ER -