Todorova, M.; Neugebauer, J.: On the accuracy of ion hydration energies - An ab initio study. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2011)
Todorova, M.: Corrosion from first principles: A new approach to construct electrochemical E-pH diagrams. Kristallographisches Kolloquium at Fakultät Geowissenschaften, LMU München, München, Germany (2010)
Todorova, M.: Towards Corrosion Control from First Principles - A New Approach to Construct ab initio Electrochemical E-pH Diagrams. Gordon Research Conference ''Corrosion - Aqueous'', Colby-Sawyer College, New London, NH, USA (2010)
Todorova, M.; Neugebauer, J.: Stabilization of polar ZnO surfaces. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Todorova, M.: Structure and stability of ZnO(0001) surfaces in a humid oxygen atmosphere. Seminar Halbleiterphysik, Institut für Experimentelle Physik II, Universität Leipzig, Germany (2009)
Todorova, M.; Neugebauer, J.: Extending the Concept of Semiconductor Defect Chemistry to Electro Chemistry: A Novel Approach to Construct ab Initio Electrochemical E/pH Diagrams. 216th ECS Meeting, Vienna, Austria (2009)
Todorova, M.: Materials under realistic conditions: Oxidation of Pd, stabilization of ZnO surfaces, and the description of ice. Kolloquium des Hochschullehrernachwuchs der Fakultät für Chemie und Biochemie, Ruhr Universitaet Bochum, Germany (2009)
Todorova, M.: Materials under realistic conditions: Oxidation of Pd, stabilization of ZnO surfaces, and the description of ice. Ruhr Universität Bochum, HLN-Kolloquium, Bochum, Germany (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. Fruehjahrstagung der Deutschen Physikalischen Gesellschaft, Dresden, Germany (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. March meeting of the American Physical Society (APS), Pittsburg, USA (2009)
Todorova, M.; Neugebauer, J.: Towards an ab initio description of corrosion. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
Todorova, M.; Neugebauer, J.: A new approach to obtain electrochemical E/pH diagrams derived from the viewpoint of semiconductor defects. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Todorova, M.; Borg, M.; Stampfl, C.; Scheffler, M.: Order-disorder phase transitions: a DFT- (Wang-Landau) MC study. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCaroll, I.; Gault, B.: Analysis of the reactive solid-liquid interface during the corrosion of magnesium at the near atomic level using cryo-atom probe tomography. Aqueous Corrosion Gordon Research Conference (GRC) 2024, Corrosion Challenges and Opportunities for the Energy Transition, New London, CT, USA (2024)
Hydrogen in aluminium can cause embrittlement and critical failure. However, the behaviour of hydrogen in aluminium was not yet understood. Scientists at the Max-Planck-Institut für Eisenforschung were able to locate hydrogen inside aluminium’s microstructure and designed strategies to trap the hydrogen atoms inside the microstructure. This can…
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
The project aims to study corrosion, a detrimental process with an enormous impact on global economy, by combining denstiy-functional theory calculations with thermodynamic concepts.
Hydrogen embrittlement affects high-strength ferrite/martensite dual-phase (DP) steels. The associated micromechanisms which lead to failure have not been fully clarified yet. Here we present a quantitative micromechanical analysis of the microstructural damage phenomena in a model DP steel in the presence of hydrogen.
Thermo-chemo-mechanical interactions due to thermally activated and/or mechanically induced processes govern the constitutive behaviour of metallic alloys during production and in service. Understanding these mechanisms and their influence on the material behaviour is of very high relevance for designing new alloys and corresponding…
Nickel-based alloys are a particularly interesting class of materials due to their specific properties such as high-temperature strength, low-temperature ductility and toughness, oxidation resistance, hot-corrosion resistance, and weldability, becoming potential candidates for high-performance components that require corrosion resistance and good…
Understanding hydrogen-assisted embrittlement of advanced structural materials is essential for enabling future hydrogen-based energy industries. A crucially important phenomenon in this context is the delayed fracture in high-strength structural materials. Factors affecting the hydrogen embrittlement are the hydrogen content,...
Understanding hydrogen-assisted embrittlement of advanced high-strength steels is decisive for their application in automotive industry. Ab initio simulations have been employed in studying the hydrogen trapping of Cr/Mn containing iron carbides and the implication for hydrogen embrittlement.