B04 – Corrosion of Mg Alloys and Intermetallics

PI: Mira Todorova (Max-Planck-Institut für Eisenforschung GmbH)

SFB researchers: Jing Yang (Max-Planck-Institut für Eisenforschung GmbH)

In Project B04, we aim to provide an ab initio perspective on the role of chemical composition and defect phases on the corrosion behavior of the Mg-Al-Ca system. We investigate the stability of surface and interface structures of Mg (with the addition of alloying elements Al and Ca) and its oxide/hydroxide phases as a function of environmental conditions (T, pH, U), as well as the role of defects and alloying elements for the formation of corrosion products. To do this, we develop approaches for studying defect phases at the solid-liquid interface in the presence of a double layer and electric fields. We evaluate the calculated surface and interface structures using chemical potentials to construct  defect phase diagrams. Identifying the chemical potentials corresponding to conditions used by the experimental projects within the SFB we determine local equilibria and  gain insights about the defect phases present at the corroded surface.


  • [1] K. B. Sravan Kumar, M. Todorova, J. Neugebauer (2022) Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys, under review, DOI: arXiv:2207.09809
  • [2] F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann (2021) Dielectric properties of nanoconfined water: A canonical thermo-potentiostat approach, Phys. Rev. Lett. 126, 136803, DOI: 10.1103/PhysRevLett.126.136803
  • [3] S. Korte-Kerzel, T. Hickel, L. Huber, D. Raabe, S. Sandlöbes-Haut, M. Todorova,  J. Neugebauer (2022) Defect phases – thermodynamics and impact on material properties, Int. Mater. Rev. 67, 89, DOI: 10.1080/09506608.2021.1930734
  • [4] S.-H. Kim, S.-H. Yoo, P. Chakraborty, J. Jeong, J. Lim, A.A. El-Zoka, X. Zhou, L.T. Stephenson, T. Hickel, J. Neugebauer, C. Scheu, M. Todorova, B. Gault (2022) Understanding alkali contamination in colloidal nanomaterials to unlock grain boundary impurity engineering, JACS 144, 987, DOI: 10.1021/jacs.1c11680
  • [5] S.-H. Yoo, S.-H. Kim , E. Woods, B. Gault, M.Todorova, J. Neugebauer (2022) Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble Metals, New J. Phys. 24, 013008, DOI: 10.1088/1367-2630/ac40cd
  • [6] S.-H. Kim, S.-H. Yoo, S. Shin, A.A. El-Zoka, O. Kasian, J. Lim, J. Jeong, C. Scheu, J. Neugebauer, H.-J. Lee, M. Todorova, B. Gault (2022) Controlled Doping of Electrocatalysts through Engineering Impurities, Adv. Mater. 34, 2203030, DOI: 10.1002/adma.202203030