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MM: Fachverband Metall- und Materialphysik

MM 36: Topical Session: Interface-dominated phenomena - Theoretical Approaches

MM 36.1: Topical Talk

Mittwoch, 18. März 2020, 11:45–12:15, IFW A

Computational methods for grain boundary engineering — Daniel Scheiber, Vsevolod Razumovskiy und •Lorenz Romaner — Materials Center Leoben Forschung GmbH, Leoben, Austria.

Segregation of solute elements to grain boundaries plays an important role for the physical properties of many technologically relevant materials. For example, it can induce intergranular embrittlement in steels, copper, nickel-based alloys or refractory metals. Furthermore, also nanocrystalline stability, grain growth, phase transformations and electrical properties can be steered via segregations. Controlling such phenomena provides a lever for developing materials with superior or targeted properties.

In this talk we will present our recent activities regarding grain boundary engineering. This involves the development of computational methodologies providing direct coupling of atomistic grain boundary simulations with thermo-kinetic modeling. With such approaches, we describe the evolution of grain boundary chemistry during heat treatment, analyze depletion zones next to grain boundaries and explore the relationship with precipitation kinetics. The methods are applied to steels and refractory metals to show how chemical composition, grain size and heat treatment can be designed to reduce the propensity for intergranular cracking. As a last point we present the development of our software tool SEGROcalc and conclude with an outlook on challenges for future segregation modeling.