SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 37: Topical Session: Defect Phases II

MM 37.7: Vortrag

Donnerstag, 30. März 2023, 12:30–12:45, SCH A 216

Rationalising the impact of experimental preparation routes on impurity content in Pd nano-aerogels using ab-initio phase diagrams — •Mira Todorova, Su-Hyun Yoo, Poulami Chakraborty, Tilmann Hickel, Se-Ho Kim, Baptiste Gault, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung, Düsseldorf

Recent advances of experimental techniques with atomic resolution enable us to analyze the structure and composition of samples at the sub-nanometer scale, providing information about contamination with impurities and their distribution. Understanding the factors which govern the ingress, amount and distribution of contaminating elements, opens routes to both improving the sample quality and their utilization in targeted design to achieve a desired functionality. Using an ab-initio based thermodynamic approach and surface phase diagrams we unravel the impact of preparation conditions on experimental observations and materials properties. The power and the performance of these ab-initio based thermodynamic concepts will be highlighted using the example of impurity incorporation during wet-synthesis of nano-aerogels, specifically Na and K incorporation into grain boundaries [JACS 144, 987 (2022)] and B into the bulk [Adv. Mater. 2203030 (2022)] of Pd nano-aerogels.