Publications from the Defect Chemistry and Spectroscopy group

Saxena, A.; Polin, N.; Kusampudi, N.; Katnagallu, S.; Molina-Luna, L.; Gutfleisch, O.; Berkels, B.; Gault, B.; Neugebauer, J.; Freysoldt, C.: A Machine Learning Framework for Quantifying Chemical Segregation and Microstructural Features in Atom Probe Tomography Data. Microscopy and Microanalysis 29 (5), pp. 1658 - 1670 (2023)

Sarma, D.; Saikia, U.; Sahariah, M. B.: He clustering and role of vacancy in CuZr system. Journal of Nuclear Materials 583, 154488 (2023)

Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. Physical Review B 107 (23), 235413 (2023)

Saikia, U.; Sahariah, M. B.; Dutta, B.; Pandey, R.: Structure, stability and defect energetics of interfaces formed between conventional and transformed phases in Cu–Nb layered nanocomposite. Physica Scripta 98 (6), 065959 (2023)

Dou, B.; Falletta, S.; Neugebauer, J.; Freysoldt, C.; Zhang, X.; Wei, S.-H.: Chemical Trend of Nonradiative Recombination in Cu⁡(In,Ga)⁢Se₂ Alloys. Physical Review Applied 19, 054054 (2023)

Shanmugam, S.; Peterlechner, M.; Iskandar, M. R.; Saikia, U.; Kulitckii, V.; Lipińska-Chwałek, M.; Mayer, J.; Rösner, H.; Hickel, T.; Divinski, S. V. et al.; Wilde, G.: Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia 229, 115351 (2023)

Katnagallu, S.; Freysoldt, C.; Gault, B.; Neugebauer, J.: Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field. Physical Review B 107 (4), L041406 (2023)

Iankevich, G.; Sarkar, A.; Katnagallu, S.; Chellali, M. R.; Wang, D.; Velasco, L.; Singh, R.; Reisinger, T.; Kruk, R.; Hahn, H.: A New Class of Cluster-Matrix Nanocomposite Made of Fully Miscible Components. Advanced Materials 35 (9), 2208774 (2023)

Rousseau, L.; Normand, A.; Morgado, F. F.; Scisly Søreide, H.-S. M.; Stephenson, L.; Hatzoglou, C.; Da Costa, G.; Tehrani, K.; Freysoldt, C.; Gault, B. et al.; Vurpillot, F.: Introducing field evaporation energy loss spectroscopy. Communications Physics 6, 100 (2023)

Freysoldt, C.; Katnagallu, S.; Bhatt, S.; Saxena, A.; Ashton, M. W.: Pushing the limits of APT and FIM by pushing theoretical approaches. APT & M 2023, Leuven, Belgium (2023)

Neugebauer, J.; Freysoldt, C.; Todorova, M.; Van de Walle, C. G.: Charged defects in semiconductors and beyond. 32nd International Conference on Defects in Semiconductors, Rehoboth Beach, DE, USA (2023)

Freysoldt, C.; Saxena, A.; Wang, N.; Sreekala, L.: Perspectives for machine learning applied to data-rich experiments on complex materials. Materials Chain International Conference, Bochum, Germany (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Experiment and Simulation Advances for atomic scale characterization using analytical field ion microscopy. Microscopy & Microanalysis 2023 (M&M 2023), Minneapolis, MN, USA (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Advanced Data Processing and Ab Initio Simulations for Insights into Atom Probe Tomography Correlations. Workshop on local probes of chemical bonding and atom probe tomography (RWTH), Aachen, Germany (2023)

Freysoldt, C.; Wang, N.; Sreekala, L.; Bukka, S. R.; Goyal, P. K.; Liebscher, C.; Saxena, A.; Gault, B.: Pattern discovery and quantification in experimental data from scanning transmission electron tomography (STEM) and atom probe tomography (APT). Big Max Summer School, Cap Roig, Spain (2023)

Freysoldt, C.: Exploring data-rich materials analytics with machine learning: how and why. Physikalisches Kolloquium, Universität Marburg, Marburg, Germany (2023)

Freysoldt, C.; Hennig, R. G.; Neugebauer, J.: Ab initio calculations of charged defects at surfaces. APS March Meeting 2023, Las Vegas, NV, USA (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Role of Simulations and Experiments in Analytical Field Ion Microscopy. Invited Seminar, Hyderabad University, Hyderabad, India (2023)

Bhatt, S.; Katnagallu, S.; Freysoldt, C.; Neugebauer, J.: DFT study on field ion microscopy contrast. Invited Seminar, Rouen University, Rouen, France (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Role of Simulations and Experiments in Analytical Field Ion Microscopy. Microscopy and Microanalysis 29 (Supplement_1), p. 602 (2023)