Dick, A.; Hickel, T.; Neugebauer, J.: First principles calculation of stacking fault energies of FeMn-alloys. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Udyansky, A.; Friák, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: First Principles Study of Fe–C interstitial solid solutions. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Phase transformations of Ni2MnGa shape memory alloy from first principles. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Ab initio investigation of temperature dependent effects in magnetic shape memory alloys. Evaluation of the SPP 1239 program, Dresden, Germany (2008)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: First principles determination of phase transitions: The (pre)martensitic transition in Ni2MnGa. UCSB-MPG Workshop on Inorganic Materials for Energy Conversion, Storage and Conservation, UCLA Lake Arrowhead Conference Center, CA, USA (2008)
Ismer, L.; Hickel, T.; Neugebauer, J.: First principles analysis of Hydrogen in Manganese-rich austentitic steels. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Ismer, L.; Hickel, T.; Neugebauer, J.: First principles study of Hydrogen in Mn-rich austenitic steels. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Importance of magnetism for the thermal expansion of transition metals: An ab initio study. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: A first principle determination of phase transitions in magnetic shape memory alloys. Multiscale approach to alloys: Advances and challenges, Stockholm, Sweden (2007)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys. Theory meets industry. The impact of density-functional calculation on materials science, Vienna, Austria (2007)
Grabowski, B.; Hickel, T.; Neugebauer, J.: Accuracy and error bars of DFT calculated thermodynamic properties for elementary metals. 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Trieste, Italy (2007)
Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J.: Determination of symmetry-reduced structures by a soft-phonon analysis in magnetic shape memory alloys. 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Trieste, Italy (2007)
Hickel, T.; Grabowski, B.; Neugebauer, J.; Neumann, B.; Neumann, K.-U.; Ziebeck, K. R. A.: Temperature dependent properties of the Heusler alloy Ni2+xMn1-xGa. International Workshop on Ab initio Description of Iron and Steel (ADIS2006), Status and future challenges, Ringberg Castle, Germany (2006)
Hickel, T.; Nolting, W.: A self-consistent projection-operator approach to the Kondo-lattice model. The International Conference on Strongly Correlated Electron Systems, Vienna, Austria (2005)
Hickel, T.; Grabowski, B.; Neumann, K.; Neumann, K.-U.; Ziebeck, K. R. A.; Neugebauer, J.: Temperature dependent properties of Ni-rich Ni2MnGa. Materials Research Society fall meeting, Boston, MA, USA (2005)
Low dimensional electronic systems, featuring charge density waves and collective excitations, are highly interesting from a fundamental point of view. These systems support novel types of interfaces, such as phase boundaries between metals and charge density waves.
In this project, links are being established between local chemical variation and the mechanical response of laser-processed metallic alloys and advanced materials.
In this project, we employ a metastability-engineering strategy to design bulk high-entropy alloys (HEAs) with multiple compositionally equivalent high-entropy phases.
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.
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.
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.
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.