Lymperakis, L.; Neugebauer, J.: Ab-initio based calculation of GaN surfaces, interfaces, and extended defects. Colloquium Paul-Drude-Institut Berlin, Berlin, Germany (2008)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Optical properties of semiconductor nanostructures including strain and piezoelectric effects. PARSEM meeting and workshop, Cambridge, UK (2008)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: Ab initio Investigations of Temperature Dependent Effects in MSM Alloys. Antragskolloquium SPP1239, Dresden, Germany (2008)
Neugebauer, J.: Optimizing materials properties and epitaxial growth of semiconductor devices by ab initio based multiscale modeling. Workshop "Molecular Modelling and Simulation in Applied Materials Science", Frankfurt a. M., Germany (2008)
Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using Ab Initio to Predict Engineering Parameters in bcc Magnesium-Lithium Alloys. American Physics Society March Meeting, New Orleans, LA, USA (2008)
Abu-Farsakh, H.; Neugebauer, J.: Enhancing N solubility in diluted nitrides by surface kinetics: An ab-initio study. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
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)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Influence of vacancies and explicit anharmonicity. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Kim, O.; Friák, M.; Neugebauer, J.: Ab initio analysis of the carbon solubility limits in various iron phases. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Lymperakis, L.; Neugebauer, J.: Thermodynamics and adatom kinetics of non-polar GaN surfaces. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the k.p-formalism including strain and piezoelectricity to study the optical properties of semiconductor nanostructures. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Todorova, M.; Neugebauer, J.: A new approach to obtain electrochemical E/pH diagrams derived from the viewpoint of semiconductor defects. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Udyansky, A.; Friák, M.; Neugebauer, J.: An ab-initio study of the phase transitions in the interstitial Fe–C solid solutions. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Phase transformations of Ni2MnGa shape memory alloy from first principles. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…
The field of micromechanics has seen a large progress in the past two decades, enabled by the development of instrumented nanoindentation. Consequently, diverse methodologies have been tested to extract fundamental properties of materials related to their plastic and elastic behaviour and fracture toughness. Established experimental protocols are…
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…