Surendralal, S.; Todorova, M.; Neugebauer, J.: The Mg(0001)/H2O interface studied by empirical potentials and density functional. DPG-Frühjahrstagung 2017, Dresden, Germany (2017)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Workshop on Charged Systems and Solid/Liquid Interfaces, University of California , Santa Barbara, USA (2015)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Advances in oxide materials: Preparation, properties, performance, University of California, Santa Barbara, CA, USA (2014)
Todorova, M.; Neugebauer, J.: Electrochemical Pourbaix phase diagrams from ab initio calculations. XLII CALPHAD Conference, San Sebastian, Spain (2013)
Cheng, S.-T.; Todorova, M.; Neugebauer, J.: Interactions of oxidizing species with the Mg(0001) surface: The role of electrostatic contributions. Connecting electrochemical and water simulations: Status and future challenges, Ringberg, Germany (2013)
Todorova, M.; Neugebauer, J.: Extending the concept of semiconductor defect chemistry to electrochemistry. Connecting electrochemical and water simulations: Status and future challenges, Ringberg, Germany (2013)
Todorova, M.; Neugebauer, J.: Extending the concept of semiconductor defect chemistry to electrochemistry. Workshop "Connecting electrochemical and water simulations: Status and future challenges", San Sebastian, Spain (2013)
Todorova, M.: On the accuracy of ion hydration enegies - An ab-initio study. Gordon Research Conference ''Corrosion - Aqueous'', Colby-Sawyer College, New London, NH, USA (2012)
Bauer, K.-D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: Ab-initio Study on Liquid Metal Embrittlement in the Fe/Zn System. International Workshop on Ab initio Description of Iron and Steel (ADIS2012), Ringberg, Germany (2012)
Izanlou, A.; Todorova, M.; Friák, M.; Palm, M.; Neugebauer, J.: Theoretical study of the environmental effect of H-containing gases on Fe–Al surfaces. International Meeting on Iron Aluminide Alloys, Lanzarote, Canary Island, Spain (2011)
Todorova, M.; Valtiner, M.; Neugebauer, J.: Stabilisation of polar ZnO(0001) surfaces in dry and humid environment. FIESTAE - Frontiers in Interface Science: Theory and Experiment, Berlin, Germany (2011)
Todorova, M.; Valtiner, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilised surface reconstructions at polar ZnO(0001). Gordon Research Seminar ''Corrosion - Aqueous'', Colby-Sawyer College, New London, NH, USA (2010)
Todorova, M.; Neugebauer, J.: Towards an ab initio description of corrosion. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Surendralal, S.; Todorova, M.: Automated Calculations for Charged Point Defects in Magnesium Oxide and Iron Oxides. Master, Ruhr-Universität Bochum, GermanyRuhr-Universität Bochum, Bochum, Germany (2016)
Hübel, K.; Rohwerder, M.; Scheu, C.; Todorova, M.: Organizer of the workshop “Status and Future Challenges in Characterisation of Interfaces for Electrochemical Applications - Part 1” at the MPIE. (2016)
In this project we study - together with the department of Prof. Neugebauer and Dr. Sandlöbes at RWTH Aachen - the underlying mechanisms that are responsible for the improved room-temperature ductility in Mg–Y alloys compared to pure Mg.
The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property.
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
Efficient harvesting of sunlight and (photo-)electrochemical conversion into solar fuels is an emerging energy technology with enormous promise. Such emerging technologies depend critically on materials systems, in which the integration of dissimilar components and the internal interfaces that arise between them determine the functionality.
Enabling a ‘hydrogen economy’ requires developing fuel cells satisfying economic constraints, reasonable operating costs and long-term stability. The fuel cell is an electrochemical device that converts chemical energy into electricity by recombining water from H2 and O2, allowing to generate environmentally-friendly power for e.g. cars or houses…
The project Hydrogen Embrittlement Protection Coating (HEPCO) addresses the critical aspects of hydrogen permeation and embrittlement by developing novel strategies for coating and characterizing hydrogen permeation barrier layers for valves and pumps used for hydrogen storage and transport applications.
We have studied a nanocrystalline AlCrCuFeNiZn high-entropy alloy synthesized by ball milling followed by hot compaction at 600°C for 15 min at 650 MPa. X-ray diffraction reveals that the mechanically alloyed powder consists of a solid-solution body-centered cubic (bcc) matrix containing 12 vol.% face-centered cubic (fcc) phase. After hot compaction, it consists of 60 vol.% bcc and 40 vol.% fcc. Composition analysis by atom probe tomography shows that the material is not a homogeneous fcc–bcc solid solution