About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Rationalizing the Impact of Experimental Preparation Routes on Impurity Content Using Ab-initio Phase Diagrams |
Author(s) |
Mira Todorova, Su-Hyun Yoo, Poulami Chakraborty, Tilmann Hickel, Se-Ho Kim, Baptiste Gault, Joerg Neugebauer |
On-Site Speaker (Planned) |
Mira Todorova |
Abstract Scope |
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 as examples impurity incorporation during wet-synthesis of nano-aerogels [JACS 144, 987 (2022); Adv. Mater. 2203030 (2022)] and the origin of the H signal in Atom Probe Tomorgraphy measurements of alkali and transition metals [New J. Phys. 24, 013008 (2022)]. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Characterization, Modeling and Simulation |