Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Insights into the stability and reactivity of solid/liquid interfaces from ab initio calculations. 71st Annual Meeting of the International Society of Electrochemistry "Electrochemistry towards Excellence", virtual, Belgrade, Serbia (2020)
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Predicting atomic structure and chemical reactions at solid-liquid interfaces by first principles. Operando surface science – Atomistic insights into electrified solid/liquid interfaces (708. WE-Heraeus-Seminar), Physikzentrum, Bad Honnef, Germany (2019)
Neugebauer, J.; Surendralal, S.; Todorova, M.: First-principles appraoch to model electrochemical reactions at solid-liquid interfaces. ACS 2019 Fall Meeting & Exhibition, San Diego, CA, USA (2019)
Todorova, M.; Surendralal, S.; Neugebauer, J.: Degradation processes at surfaces and interfaces. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Erlangen, Germany (2019)
Todorova, M.; Surendralal, S.; Neugebauer, J.: Building an ab-initio potentiostat in a standard DFT code with periodic boundary conditions. ELRC2019 - IPAM reuniuon workshop, Lake Arrowhead, CA, USA (2019)
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: A fully ab initio approach to modelling electrochemical solid/liquid interfaces. Chemiekolloquium der Johannes Kepler Universität Linz, Linz, Austria (2019)
Todorova, M.; Surendralal, S.; Neugebauer, J.: First-principles approach to model electrochemical reactions at the solid-liquid interface. Spring Meeting of the German Physical Society (DPG 2019), Regensburg, Germany (2019)
Neugebauer, J.; Todorova, M.; Grabowski, B.; Hickel, T.: Modelling structural materials in realistic environments by ab initio thermodynamics. Hume-Rothery Award Symposium, TMS2019 Annual Meeting and Exhibition, San Antonio, TX, USA (2019)
Neugebauer, J.; Surendralal, S.; Todorova, M.: Extending First-Principles Calculations to Model Electrochemical Reactions at the Solid-Liquid Interface. Towards Reality in Nanoscale Materials X, Levi, Finnland (2019)
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Modelling electrochemical solid/liquid interfaces by first principles calculations. 19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods, ICTP, Trieste, Italy (2019)
Todorova, M.: From semiconductor defect chemistry to electrochemistry: Challenges and insights. AMaSiS 2018 Workshop, Weierstrass Institute for Applied Analysis and Stochastics, Berlin, Germany (2018)
Todorova, M.: Stability and reactivity of solid/liquid interfaces from ab initio calculations. International Workshop on Computational Electrochemistry, Aalto University, Helsinki, Finland (2018)
Todorova, M.: Insights into electrochemical problems from the perspective of semiconductor defect chemistry. International Workshop on Computational Electrochemistry, Aalto University, Helsinki, Finland (2018)
Todorova, M.: Atomistic insights into surface stability and reactivity at solid/liquid interfaces from first principles calculations. Technical University Vienna, Vienna, Austria (2018)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
Ever since the discovery of electricity, chemical reactions occurring at the interface between a solid electrode and an aqueous solution have aroused great scientific interest, not least by the opportunity to influence and control the reactions by applying a voltage across the interface. Our current textbook knowledge is mostly based on mesoscopic…
Recent developments in experimental techniques and computer simulations provided the basis to achieve many of the breakthroughs in understanding materials down to the atomic scale. While extremely powerful, these techniques produce more and more complex data, forcing all departments to develop advanced data management and analysis tools as well as…
Integrated Computational Materials Engineering (ICME) is one of the emerging hot topics in Computational Materials Simulation during the last years. It aims at the integration of simulation tools at different length scales and along the processing chain to predict and optimize final component properties.
Data-rich experiments such as scanning transmission electron microscopy (STEM) provide large amounts of multi-dimensional raw data that encodes, via correlations or hierarchical patterns, much of the underlying materials physics. With modern instrumentation, data generation tends to be faster than human analysis, and the full information content is…
The project’s goal is to synergize experimental phase transformations dynamics, observed via scanning transmission electron microscopy, with phase-field models that will enable us to learn the continuum description of complex material systems directly from experiment.
In order to prepare raw data from scanning transmission electron microscopy for analysis, pattern detection algorithms are developed that allow to identify automatically higher-order feature such as crystalline grains, lattice defects, etc. from atomically resolved measurements.