Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)
Kavanagh, S. R.; Scanlon, D. O.; Walsh, A.; Freysoldt, C.: Impact of metastable defect structures on carrier recombination in solar cells. Faraday Discussions 239, pp. 339 - 356 (2022)
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
The project’s goal is to synergize experimental phase transformations dynamics, observed via scanning transmission electron microscopy, with phase-field models that will enable us to learn the continuum description of complex material systems directly from experiment.