Todorova, M.: Selective stabilization of polar oxide surfaces in electrochemical environment. Workshop: The Electrode Potential in Electrochemistry - A Challenge for Electronic Structure Theory Calculations, Schloß Reisensburg, Günzburg, Germany (2017)
Todorova, M.: Free energy sampling for electrochemical systems. Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, Los Angeles, CA, USA (2017)
Todorova, M.: Ab-initio modelling of electrochemical processes: Challenges and insights. Workshop: Fundamental Electrochemistry: Theory Meets Experiment, Leiden, The Netherlands (2017)
Todorova, M.: From semiconductor defect chemistry to electrochemistry: Insight into corrosion mechanisms from ab initio concepts. 57 Sanibel Symposium, St. Simon Island, GA, USA (2017)
Todorova, M.: From semiconductor defect chemistry to electrochemistry: Gaining new insights from computational physics tools. ICCP10 Conference , Macao, China (2017)
Todorova, M.: Oxide stability and defect chemistry in an electrochemical environment: an ab initio perspective. Workshop 2016 der DFG-Forschergruppe 1376 “Elementary reaction steps in electrocatalysis: Theory meets experiment“, Reisensburg, Günzburg, Germany (2016)
Surendralal, S.; Todorova, M.; Neugebauer, J.: Automated calculations for charged point defects in MgO and α-Fe2O3. DPG-Frühjahrstagung 2016, Regensburg, Germany (2016)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab initio Determination of Formation Energies and Charge Transfer Levels of Charged Ions in Water. APS 2016, Baltimore, MD, USA (2016)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Ions in Water using ab-initio Molecular Dynamics. DPG Frühjahrstagung 2016, Regensburg, Germany (2016)
Todorova, M.: Electrochemistry from the perspective of semiconductor defect chemistry: New tools and insights. Psi-k Conference, San Sebastian, Spain (2015)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Halide ions (Cl/Br/I) in water from ab-initio Molecular Dyna. Psi-k 2015 Conference, San Sebastián, Spain (2015)
Todorova, M.: Thermodynamic stability of bulk oxides and their defects in an electrochemical environment. 5th Sino-German Symposium, Changchun, China (2015)
Todorova, M.: From semiconductor defect chemistry to electrochemisty: New tools and insights. Workshop “Enabling methods for materials innovation: From quantum to mesoscale”, Gainesville, FL, USA (2015)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
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
Electron channelling contrast imaging (ECCI) is a powerful technique for observation of extended crystal lattice defects (e.g. dislocations, stacking faults) with almost transmission electron microscopy (TEM) like appearance but on bulk samples in the scanning electron microscope (SEM).
About 90% of all mechanical service failures are caused by fatigue. Avoiding fatigue failure requires addressing the wide knowledge gap regarding the micromechanical processes governing damage under cyclic loading, which may be fundamentally different from that under static loading. This is particularly true for deformation-induced martensitic…
A high degree of configurational entropy is a key underlying assumption of many high entropy alloys (HEAs). However, for the vast majority of HEAs very little is known about the degree of short-range chemical order as well as potential decomposition. Recent studies for some prototypical face-centered cubic (fcc) HEAs such as CrCoNi showed that…
Decarbonisation of the steel production to a hydrogen-based metallurgy is one of the key steps towards a sustainable economy. While still at the beginning of this transformation process, with multiple possible processing routes on different technological readiness, we conduct research into the related fundamental scientific questions at the MPIE.
Within this project, we will use an infra-red laser beam source based selective powder melting to fabricate copper alloy (CuCrZr) architectures. The focus will be on identifying the process parameter-microstructure-mechanical property relationships in 3-dimensional CuCrZr alloy lattice architectures, under both quasi-static and dynamic loading…
We simulate the ionization contrast in field ion microscopy arising from the electronic structure of the imaged surface. For this DFT calculations of the electrified surface are combined with the Tersoff-Hamann approximation to electron tunneling. The approach allows to explain the chemical contrast observed for NiRe alloys.