Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), pp. 1 - 4 (2009)
Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72, 155317 (2005)
Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Computer Physics Communications 169, p. 28 (2005)
Aydin, U.; Boeck, S.; Hickel, T.; Neugebauer, J.: Hydrogen solution enthalpies derived from first principles: Chemical trends along the series of transition metals. DPG Frühjahrstagung 2011, Dresden, Germany (2011)
Marquardt, O.; Hickel, T.; Grabowski, B.; Boeck, S.; Neugebauer, J.: Implementation and application of the k.p-formalism to electronic structure and Coulomb matrix elements. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Uchdorf, T.: Developing a general purpose database application for multiphysics. Diploma, Fachhochschule Aachen, Standort Jülich, Jülich, Germany (2008)
International researcher team presents a novel microstructure design strategy for lean medium-manganese steels with optimized properties in the journal Science
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.
This ERC-funded project aims at developing an experimentally validated multiscale modelling framework for the prediction of fracture toughness of metals.
In this project, links are being established between local chemical variation and the mechanical response of laser-processed metallic alloys and advanced materials.
The unpredictable failure mechanism of White Etching Crack (WEC) formation in bearing steels urgently demands in-depth understanding of the underlying mechanisms in the microstructure. The first breakthrough was achieved by relating the formation of White Etching Areas (WEAs) to successive WEC movement.
The atomic arrangements in extended planar defects in different types of Laves phases is studied by high-resolution scanning transmission electron microscopy. To understand the role of such defect phases for hydrogen storage, their interaction with hydrogen will be investigated.