Neugebauer, J.: Fully ab initio determination of free energies: Basis for inverse approaches in materials design. MRS Fall Meeting, Boston, MA, USA (2012)
Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Pei, Z.; Zhu, L.-F.; Sha, G.; Ringer, S.; Neugebauer, J.; Raabe, D.: Combining ab initio calculations and high resolution experiments to improve the understanding of advanced Mg-Y and Mg-RE alloys. 7th Annual Conference of the ARC Centre of Excellence for Design in Light Metals, Melbourne, VIC, Australia (2012)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The influence of magnetic excitations on the phase stability of metals and steels. Seminar Talk at Institute for Pure and Applied Math, UCLA, University of California, Los Angeles, CA, USA (2012)
Neugebauer, J.: Ab initio based multiscale modeling of structural materials: From a predictive thermodynamic description to tailored mechanical properties. MMM 2012 - Multiscale Materials Modeling Conference, Singapore City, Singapore (2012)
Neugebauer, J.: Ab initio computation of free energies. MDWS1: Workshop on Quantum and Atomistic Modeling of Materials Defects, Los Angeles, CA, USA (2012)
Schulz, T.; Remmele, T.; Markurt, T.; Korytov, M.; Albrecht, M.; Duff, A.; Lymperakis, L.; Neugebauer, J.: Alloy fluctuations in III-Nitrides revisited by aberration corrected transmission electron microscopy. International Workshop on Nitride Semiconductors 2012, Sapporo, Japan (2012)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Consequences of H-Vacancy Interactions: An Ab Initio Insight. International Hydrogen Conference, Jackson Lake Lodge, Moran, WY, USA (2012)
Neugebauer, J.: Understanding H-embrittlement in high-strength steels by ab initio methods. 2012 International Hydrogen Conference, Moran, WY, USA (2012)
Neugebauer, J.: Density functional theory: From the chemical bond to microstructural information. Workshop Multiscale Material Modeling 2012, Bad Herrenalb, Germany (2012)
In this project, we employ a metastability-engineering strategy to design bulk high-entropy alloys (HEAs) with multiple compositionally equivalent high-entropy phases.
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.
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.
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.
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.