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)
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)
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)
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)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: First principles Determination of Phase Transitions in Magnetic Shape Memory Alloys. Group Seminar in Materials Department, University of California (UCSB), Santa Barbara, CA, USA (2008)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Optical properties of semiconductor nanostructures, a PW-approach to real-space properties. MRL seminar at UCSB, UCSB, Santa Barbara, USA (2008)
Grabowski, B.; Hickel, T.; Neugebauer, J.: From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics. Phonon Workshop, Krakau, Poland (2007)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys. 2nd Workshop on ab initio phonon calculations, Cracow, Poland (2007)
Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Phase transformation of Ni_2MnGa shape memory alloy from first principles: The pre-martensitic transition. PAW workshop 2007, Goslar, Germany (2007)
Uijttewaal, M.; Hickel, T.; Grabowski, B.; Neugebauer, J.: First ab initio determination of the phase transformation of Ni_{2}MnGa: The pre-martensitic transition. e-MRS 2007 Fall Meeting, Warsaw, Poland (2007)
Grabowski, B.; Hickel, T.; Neugebauer, J.: From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics. Euromat 2007, European Congress on Advanced Materials and Processes, Nürnberg, Germany (2007)
Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J.: Ab initio prediction of structural and thermodynamic properties of magnetic shape memory alloys. Euromat 2007, European Congress on Advanced Materials and Processes, Nürnberg, Germany (2007)
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…