Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab-initio calculations of hyperfine parameters for various Si-dangling bond models. DPG spring meeting, TU Dresden, Germany (2009)
Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio supercell corrections for charged defects. APS march meeting, Pittsburgh, PA, USA (2009)
Freysoldt, C.; Neugebauer, J.: Charged defects in a supercell formalism: From an empirical to a fully ab-initio treatment of finite-size effects. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Koprek, A.; Cojocaru-Mirédin, O.; Freysoldt, C.; Würz, R.; Raabe, D.: Atomic scale investigation of the p-n Junction in CIGS based solar cells: correlation between cell efficiency and impurities. E-MRS 2014, Lille, France (2014)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Gerstmann, U.: Ab initio EPR parameters for dangling-bond defect complexes in crystalle silion: The role of the Jahn-Teller distortion. Workshop on Advanced EPR for material and solar energy research, Berlin, Germany (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silicon: A DFT-study. Euromat 2011, Montpellier, France (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silicon: A DFT-study. MultiScale Modelling of Amorphous Materials: From Structure to Mechanical Properties, Dublin, Ireland (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR hyperfine tensors of the dangling bond defect in crystalline and amorphous silicon. Psi-k Conference 2010, Berlin, Germany (2010)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Role of the parasitic Mg3N2 phase in post-groth activation of p-doped Mg:GaN. ICNS-8, Jeju Island, South Korea (2009)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN. CECAM Workshop 09: Which Electronic Structure Method for the Study of Defects?, CECAM-HQ-EPFL, Lausanne, Switzerland (2009)
Lange, B.: Limitierungen der p-Dotierbarkeit von Galliumnitrid: Eine Defektstudie von GaN:Mg auf Basis der Dichtefunktionaltheorie. Dissertation, Universität Paderborn, Paderborn, Germany (2012)
Magnetic properties of magnetocaloric materials is of utmost importance for their functional applications. In this project, we study the magnetic properties of different materials with the final goal to discover new magnetocaloric materials more suited for practical applications.
In this project, we work on the use of a combinatorial experimental approach to design advanced multicomponent multi-functional alloys with rapid alloy prototyping. We use rapid alloy prototyping to investigate five multicomponent Invar alloys with 5 at.% addition of Al, Cr, Cu, Mn and Si to a super Invar alloy (Fe63Ni32Co5; at.%), respectively…
The aim of the current study is to investigate electrochemical corrosion mechanisms by examining the metal-liquid nanointerfaces. To achieve this, corrosive fluids will be strategically trapped within metal structures using novel additive micro fabrication techniques. Subsequently, the nanointerfaces will be analyzed using cryo-atom probe…
We have studied a nanocrystalline AlCrCuFeNiZn high-entropy alloy synthesized by ball milling followed by hot compaction at 600°C for 15 min at 650 MPa. X-ray diffraction reveals that the mechanically alloyed powder consists of a solid-solution body-centered cubic (bcc) matrix containing 12 vol.% face-centered cubic (fcc) phase. After hot compaction, it consists of 60 vol.% bcc and 40 vol.% fcc. Composition analysis by atom probe tomography shows that the material is not a homogeneous fcc–bcc solid solution
Local lattice distortion is one of the core effects in complex concentrated alloys (CCAs). It has been expected that the strength CCAs can be improved by inducing larger local lattice distortions. In collaboration with experimentalists, we demonstrated that VCoNi has larger local lattice distortions and indeed has much better strength than the…
Laser Powder Bed Fusion (LPBF) is the most commonly used Additive Manufacturing processes. One of its biggest advantages it offers is to exploit its inherent specific process characteristics, namely the decoupling the solidification rate from the parts´volume, for novel materials with superior physical and mechanical properties. One prominet…
The aim of the Additive micromanufacturing (AMMicro) project is to fabricate advanced multimaterial/multiphase MEMS devices with superior impact-resistance and self-damage sensing mechanisms.
In this project we study a new strategy for the theory-guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys...