Biedermann, P. U.; Blumenau, A. T.: Ab-Initio Calculation of the Standard Hydrogen Electrode Potential and Application to the Mechanism of the Oxygen Reduction. Workshop on Converging Theoretical and Experimental Approaches to Corrosion, MPIE, Düsseldorf, Germany (2007)
Blumenau, A. T.; Biedermann, P. U.; Torres, E.: Modelling adhesion and delamination at oxide/polymer interfaces. Multiscale Material Modeling of Condensed Matter, MMM2007, St. Feliu de Guixols, Spain (2007)
Biedermann, P. U.; Torres, E.; Blumenau, A. T.: Oxygen Reduction at Thiol/Au(111)SAMs, Atomistic Modelling and Experiment. 212th ECS Meeting, Washington, D.C., USA (2007)
Özcan, Ö.; Thissen, P.; Diesing, D.; Blumenau, A. T.; Grundmeier, G.: A Monte Carlo - DFT Study: Adsorption of organosilanes on polar ZnO(0001) surfaces. 43rd Symposium on Theoretical Chemistry, Saarbrücken, Germany (2007)
Özcan, Ö.; Thissen, P.; Blumenau, A. T.; Grundmeier, G.: Adsorption of organosilane molecules on polar ZnO (0001) surfaces. ECASIA 2007, 12th European Conference on Applications of Surface and Interface Analysis, Brussels-Flggey, Belgium (2007)
Blumenau, A. T.: Extended defects in GaN from an atomistic modelling point view. OPTO 2007, Integrated Optoelectronic Devices, San Jose, California, USA (2007)
Biederrmann, U. P.; Torres, E.; Blumenau, A. T.: Degradation of Alkanethiol/Au(111) Self-Assembled Monolayers During Oxygen Reduction. 1. Harzer Ab initio Workshop, Clausthal-Zellerfeld, Germany (2006)
Torres, E.; Biederrmann, U. P.; Blumenau, A. T.: A DFT study of Alkanethiol adsorption sites on Au(111) surfaces. A DFT study of Alkanethiol adsorption sites on Au(111) surfaces, Clausthal, Germany (2006)
Lehtinen, P.; Grundmeier, G.; Blumenau, A. T.: Ab initio studies of molecular adsorption on g-AlOOH (001)-surface. 1. Harzer Ab initio Workshop, Clausthal, Germany (2006)
Eberlein, T. A. G.; Jones, R.; Blumenau, A. T.; Öberg, S.; Briddon, P. R.: Movement and pinning of dislocations in SiC. EDS 2006, Halle, Germany (2006)
Fujita, N.; Blumenau, A. T.; Jones, R.; Öberg, S.; Briddon, P. R.: Dislocations in single crystal CVD diamond and their interaction with intrinsic point defects. EDS 2006, Halle, Germany (2006)
Fujita, N.; Blumenau, A. T.; Jones, R.; Öberg, S.; Briddon, P. R.: A theoretical investigation of transition metal defects trapped at dislocations in silicon. EDS 2006, Halle, Germany (2006)
Lehtinen, P.; Blumenau, A. T.; Grundmeier, G.: Adsorption of water molecule on gamma-AlOOH (001)-surface. Internationaler Workshop auf Schloss Ringberg, Schloss Ringberg, Germany (2006)
Blumenau, A. T.; Eberlein, T. A. G.; Jones, R.; Frauenheim, T.: The Modelling of Dislocations in Semiconductor Crystals. EUROMAT 2005, Prague, Czech Republic (2005)
Fujita, N.; Blumenau, A. T.; Jones, R.; Öberg, S.; Briddon, P. R.: <100> dislocations in single crystal CVD diamond - Theoretical aspects. De Beers Diamond conference, Oxford, UK (2005)
Blumenau, A. T.; Eberlein, T. A. G.; Jones, R.; Öberg, S.; Frauenheim, T.; Briddon, P. R.: The effect of charge on Basal dislocations in silicon carbide. EDS 2004, Chernogolovka, Russia (2004)
Hamou, R. F.; Biedermann, P. U.; Rohwerder, M.; Blumenau, A. T.: FEM Simulation of the Scanning Electrochemical Potential Microscopy (SECPM). 2nd IMPRS-SurMat Workshop in Surface and Interface Engineering in Advanced Materials, Ruhr-Universität Bochum, Bochum, Germany (2008)
Özcan, Ö.; Blumenau, A. T.; Grundmeier, G.: Adsorption of Organosilanes on ZnO Surfaces. 2nd IMPRS-SurMat Workshop in Surface and Interface Engineering in Advanced Materials, Ruhr-Universität Bochum, Bochum, Germany (2008)
Torres, E.; Biedermann, P. U.; Blumenau, A. T.: A DFT study of Alkanethiol adsorption sites on Au(111) surfaces. 2nd IMPRS-SurMat Workshop in Surface and Interface Engineering in Advanced Materials, Ruhr-Universität Bochum, Bochum, Germany (2008)
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 aim to realize an optimal balance among the strength, ductility and soft magnetic properties in soft-magnetic high-entropy alloys. To this end, we introduce a high-volume fraction of coherent and ordered nanoprecipitates into the high-entropy alloy matrix. The good combination of strength and ductility derives from massive solid…
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.
This project is a joint project of the De Magnete group and the Atom Probe Tomography group, and was initiated by MPIE’s participation in the CRC TR 270 HOMMAGE. We also benefit from additional collaborations with the “Machine-learning based data extraction from APT” project and the Defect Chemistry and Spectroscopy group.