Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point. Calphad XXXIX, Jeju Island, South Korea (2010)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Computing Ab Initio Free Energy Contributions of Point Defects. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Towards a First-Principles Understanding of the Iron Phase Diagram. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio determination of the magnetic free energy contribution of metallic systems. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Grabowski, B.: Towards ab initio assisted materials design: DFT based thermodynamics up to the melting point. PhD-Defense at University of Paderborn, Paderborn, Germany (2009)
Hickel, T.; Grabowski, B.; Körmann, F.; Dick, A.; Neugebauer, J.: The accuracy of first principles methods inpredicting thermodynamic properties of metals. XVIII International Material Research Conference, Cancun, Mexico (2009)
Grabowski, B.: Ab initio investigation of temperature-driven martensitic transformations: Case study for alkali earth metals. DFG-Nachwuchsakademie Begutachtung, Bonn, Germany (2009)
Neugebauer, J.; Grabowski, B.; Körmann, F.; Dick, A.; Hickel, T.: Ab Initio Thermodynamics: Status, applications and challenges. The second Sino-German Symposium on “Computational Thermodynamics and Kinetics and Their Applications to Solidification”, Kornelimünster/Aachen, Germany (2009)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. 2nd Sino-German Symposium on Computational Thermodynamics and Kinetics and their Application to Solidification, Aachen, Germany (2009)
Hickel, T.; Grabowski, B.; Ismer, L.; Neugebauer, J.: Role of Atomistic Simulations in the Prediction of Thermodynamic Properties of Materials. Workshop on Multi-Scale Computational Materials Design of Structural Materials, POSCO international center, Pohang, South Korea (2009)
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
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
The utilization of Kelvin Probe (KP) techniques for spatially resolved high sensitivity measurement of hydrogen has been a major break-through for our work on hydrogen in materials. A relatively straight forward approach was hydrogen mapping for supporting research on hydrogen embrittlement that was successfully applied on different materials, and…
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…