Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2. Physical Review Materials 4 (11), 114002 (2020)
Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4 (6), 064004 (2020)
Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)
Freysoldt, C.: On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 133, pp. 71 - 81 (2017)
Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Gault, B.; Raabe, D.: Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography. IEEE Journal of Photovoltaics 7 (1), 7762819, pp. 313 - 321 (2017)
International researcher team presents a novel microstructure design strategy for lean medium-manganese steels with optimized properties in the journal Science
Within this project, we will investigate the micromechanical properties of STO materials with low and higher content of dislocations at a wide range of strain rates (0.001/s-1000/s). Oxide ceramics have increasing importance as superconductors and their dislocation-based electrical functionalities that will affect these electrical properties. Hence…
In this project, we aim to enhance the mechanical properties of an equiatomic CoCrNi medium-entropy alloy (MEA) by interstitial alloying. Carbon and nitrogen with varying contents have been added into the face-centred cubic structured CoCrNi MEA.
This project with the acronym GB-CORRELATE is supported by an Advanced Grant for Gerhard Dehm by the European Research Council (ERC) and started in August 2018. The project GB-CORRELATE explores the presence and consequences of grain boundary phase transitions (often termed “complexions” in literature) in pure and alloyed Cu and Al. If grain size…
Hydrogen embrittlement remains a strong obstacle to the durability of high-strength structural materials, compromising their performance and longevity in critical engineering applications. Of particular relevance is the effect of mobile and trapped hydrogen at interfaces, such as grain and phase boundaries, since they often determine the material’s…