Mira Todorova

Dr. Mira Todorova is the Head of the Electrochemistry and Corrosion Group at the Max Planck Institute for Sustainable Materials since 2015. Her research focuses on electrochemical systems, corrosion mechanisms, and ab initio-based multi-scale modeling. She investigates fundamental processes at solid/liquid interfaces using computational methods like density functional theory (DFT) and molecular dynamics simulations.

Her academic career includes roles as a Project Leader at the Max-Planck-Institut für Eisenforschung (2006–2015), a postdoctoral researcher at the University of Sydney (2004–2006), and a research assistant at the Fritz-Haber-Institute (2000–2004). She earned her Ph.D. in Physics from Technical University Berlin (2004) and a Diplom in Physics from Technical University Darmstadt (2000).

Key research areas include charged point defects, ion behavior in water, and defect phase diagrams. Her work bridges semiconductor defect chemistry with electrochemical systems, emphasizing ab initio thermodynamics and realistic interface modeling. Recent studies address magnesium corrosion mechanisms, hydrogen evolution reactions, and cryo-atom probe tomography for in situ analysis.

Notable contributions include developing atomic cluster expansion potentials for iron oxides and advancing first-principles approaches to model electrochemical reactions under applied voltages. She explores challenges in machine learning potentials for solid-liquid interfaces and the role of water in electrified environments.

Todorova’s research has led to over 100 peer-reviewed articles, with a focus on predictive modeling of material degradation and design. Her group collaborates on projects like pyiron, an integrated computational materials science environment.