Freysoldt, C.: Ab initio simulations of charged surfaces. Workshop “High electric fields in electrochemistry and atom probe tomography", Ringberg Castle, Germany (2017)
Dehm, G.; Harzer, T. P.; Dennenwaldt, T.; Freysoldt, C.; Liebscher, C.: Chemical demixing and thermal stability of supersaturated nanocrystalline CuCr alloys: Insights from advanced TEM. MS&T '16, Materials Science & Technology 2016 Conference & Exhibition, Salt Lake City, UT, USA (2016)
Freysoldt, C.: Accurate thermodynamic properties from ab initio simulations. International Conference on Theoretical and High Performance Computational Chemistry 2015, Qingdao, China (2015)
Freysoldt, C.: Die S/PHI/nX-Klassenbibliothek - HPC-Programmierung für Physiker. Workshop "High-performance computing und datengetriebene Anwendungen in der MPG
, Ringberg, Germany (2014)
Freysoldt, C.; Neugebauer, J.: Point defects in supercells: Correction schemes for the dilute limit. Workshop on Ab-initio description of charged systems and solid/liquid
interfaces
, Santa Barbara, CA, USA (2014)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: Role of the defect creation strategy for modelling dangling bonds in a-Si:H. MRS Spring Meeting, San Francisco, CA, USA (2014)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: Defects in amorphous silicon from H insertion. Workshop "Spins as Functional Probes in Solar Energy Research", Berlin, Germany (2013)
Lips, K.; Fehr, M.; Schnegg, A.; Rech, B.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Bittl, R.et al.; Teutloff, C.: The Staebler-Wronski Effect in a-Si:H Revisited with Advanced Electron Paramagnetic Resonance (EPR). MRS Spring Meeting, San Francisco, CA, USA (2012)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: The Dangling-bond Defect in Crystalline and Amorphous Silicon: Insights from Ab initio Calculations of EPR-parameters. MRS Spring Meeting, San Francisco, CA, USA (2012)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from ab initio calculations of EPR parameters. DPG Frühjahrstagung 2012, Berlin, Germany (2012)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from ab initio calculations of EPR parameters. 1st Austrian-German workshop on computational materials design, Kramsach, Austria (2012)
Freysoldt, C.: Charge corrections in supercells. Workshop on "Modern developments in the ab initio description of charged systems for semiconductors and electrochemistry, Ringberg, Germany (2012)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Point-defect energetics from LDA, PBE, and HSE: Different functionals, different energetics? 1.st Austrian/German Workshop on Computational Materials Design, Kramsach, Tyrol, Austria (2012)
About 90% of all mechanical service failures are caused by fatigue. Avoiding fatigue failure requires addressing the wide knowledge gap regarding the micromechanical processes governing damage under cyclic loading, which may be fundamentally different from that under static loading. This is particularly true for deformation-induced martensitic…
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.
The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property.
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
In this project we study - together with the department of Prof. Neugebauer and Dr. Sandlöbes at RWTH Aachen - the underlying mechanisms that are responsible for the improved room-temperature ductility in Mg–Y alloys compared to pure Mg.
Efficient harvesting of sunlight and (photo-)electrochemical conversion into solar fuels is an emerging energy technology with enormous promise. Such emerging technologies depend critically on materials systems, in which the integration of dissimilar components and the internal interfaces that arise between them determine the functionality.
Enabling a ‘hydrogen economy’ requires developing fuel cells satisfying economic constraints, reasonable operating costs and long-term stability. The fuel cell is an electrochemical device that converts chemical energy into electricity by recombining water from H2 and O2, allowing to generate environmentally-friendly power for e.g. cars or houses…
The project Hydrogen Embrittlement Protection Coating (HEPCO) addresses the critical aspects of hydrogen permeation and embrittlement by developing novel strategies for coating and characterizing hydrogen permeation barrier layers for valves and pumps used for hydrogen storage and transport applications.