Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 3: Mechanical Properties and Alloy Design I
MM 3.7: Vortrag
Montag, 9. März 2026, 12:00–12:15, SCH/A215
Understanding Alloying Effects on Grain Boundary Adhesion in Nickel Alloys by Atomistic Simulation — •Aljoscha F. Baumann1, Reyhaneh Ghassemizadeh1, and Daniel F. Urban1,2 — 1Fraunhofer IWM, Freiburg, Germany — 2Freiburger Materialforschungszentrum, Freiburg, Germany
When increasing the in-service performance of engineering metallic materials, interfaces such as phase or grain boundaries (GB) may act as the weakest links. For the nickel-base superalloy Alloy 718 intergranular cracking can be a relevant damage mechanism as a result of high-temperature fatigue in an oxygen-rich environment. The reliable prediction of adhesion and mechanical stability at grain boundary interfaces from atomistic calculations remains a challenge due to the high-dimensional parameter space of chemical compositions and GB structures. Recently developed machine learning interatomic potentials (MLIPs) such as GRACE offer a promising solution to explore this parameter space by combining high accuracy with computational efficiency. Here we use a MLIP to perform cleavage simulations on grain boundaries in fcc Ni with Cr and Fe as alloying elements at varying concentrations and statistical distributions. This approach provides a pathway for atomistic simulations towards a more comprehensive modelling of alloys and their interface mechanical properties, thereby providing insights into intergranular failure mechanisms. Our results can be used to parametrize traction separation laws used in finite element modelling, allowing for microstructure-sensitive modelling of fatigue crack formation and growth.
Keywords: Machine Learning Interatomic Potentials; Grain Boundaries; Nickel Alloys; Cleavage Simulation; Interface Strength