Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 37: Topical session: Data driven materials design - defect engineering

MM 37.2: Vortrag

Mittwoch, 22. März 2017, 10:45–11:00, BAR 205

SEGROcalc, a computational toolbox and database for grain-boundary engineering — Daniel Scheiber, Anatol Drlicek, Nada Kulo, Jürgen Spitaler, Vsevolod Razumovskiy, and •Lorenz Romaner — Materials Center Leoben Forschung GmbH, Roseggerstasse 12, 8700 Leoben, Austria

Segregation of solute elements to grain boundaries (GBs) is a key factor affecting production and performance of many technologically relevant materials. It influences fundamental material properties such as formability, crack propagation, grain growth, precipitation, diffusivity or electric conductivity. By controlling the segregation state, a lever for developing materials of superior properties can be obtained. In this talk we present the development of SEGROcalc, a software for inspecting segregation at GBs and estimating the impact of segregation on materials properties. The basis for the software is formed by a database where a vast amount of literature values of segregation energies and strengthening energies are collected together with the necessary meta-data providing information about material, GB structure, segregation site, literature source, or method. The method includes density functional theory calculations, phenomenological modeling and experimental data. The database is accessible via a graphical user interface which allows analyzing the database entries, monitor GB structure, compare segregation energies from different sources, identify solutes beneficial for GB strength and estimate chemical composition of the GB. Representative examples will be shown and the current level of agreement between different theoretical models and experiment discussed.