Todorova, M.; Neugebauer, J.: Extending the Concept of Semiconductor Defect Chemistry to Electrochemistry. TMS Annual Meeting, San Antonio, TX, USA (2013)
Todorova, M.: Extending thermodynamic concepts combined with first-principles calculations to address questions related to aqueous corrosion: Potential and challenges. Seminar talk at Universität Ulm, Lehrstuhl für Theoretische Chemie, Ulm, Germany (2012)
Bauer, K. D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: Ab-initio Study on Liquid Metal Embrittlement in the Fe/Zn System. DPG Frühjahrstagung 2012, Bochum, Germany (2012)
Cheng, S.-T.; Todorova, M.; Neugebauer, J.: Interactions of 2nd row high electron affinity elements with Mg(0001). DPG Frühjahrstagung 2012, Berlin, Germany (2012)
Izanlou, A.; Todorova, M.; Friák, M.; Neugebauer, J.: Ab initio study of stability of Fe3Al surfaces in contact with an oxygen atmosphere. DPG Frühjahrstagung 2012, Berlin, Germany (2012)
Todorova, M.: Extending the concept of semiconductor defect chemistry to electro-chemistry: Potential and challenges. Seminar talk at Lehrstuhl für Theoretische Chemie, Universität Duisburg-Essen, Essen, Germany (2012)
Todorova, M.: Combining ab initio calculations with thermodynamic concepts to address questions related to aqueous corrosion. Seminar talk at Lehrstuhr für Theoretische Chemie, TU München, München, Germany (2012)
Izanlou, A.; Todorova, M.; Friák, M.; Neugebauer, J.: Ab initio study of stability of Fe3Al surfaces in contact with an oxygen atmosphere. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (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. FeAl2011, Discussion Meeting on the Development of Innovative Iron Aluminium Alloys, Lanzarote, Canary Islands, Spain (2011)
Todorova, M.: Extending the concept of semiconductor defect chemistry to electro-chemistry: Constructing electro-chemical E/pH diagrams based on ab-initio calculations. Workshop ''Modern developments in the ab initio description of charged systems for semiconductors and electrochemistry", Ringberg, Germany (2011)
Todorova, M.: Stabilisation of polar ZnO(0001) surfaces in dry and humid environment. Fritz-Haber-Institut der MPG, Theorie-Seminar, Berlin, Germany (2011)
Todorova, M.: Stability of polar ZnO(0001) surfaces in dry and humid atmosphere. TYC Workshop ''Thermodynamics and kinetics of dopants, defects and adatoms at surfaces'' at University College London, London, UK (2011)
Todorova, M.; Valtiner, M.; Neugebauer, J.: Hydrogen adsorption on polar ZnO(0001)–Zn - Extending equilibrium surface phase diagrams to kinetically stabilised structures. March meeting of the American Physical Society (APS), Dallas, TX, USA (2011)
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)
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
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron.
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…
Atom probe tomography (APT) provides three dimensional(3D) chemical mapping of materials at sub nanometer spatial resolution. In this project, we develop machine-learning tools to facilitate the microstructure analysis of APT data sets in a well-controlled way.
Atom probe tomography (APT) is one of the MPIE’s key experiments for understanding the interplay of chemical composition in very complex microstructures down to the level of individual atoms. In APT, a needle-shaped specimen (tip diameter ≈100nm) is prepared from the material of interest and subjected to a high voltage. Additional voltage or laser…