Freysoldt, C.; Hickel, T.; Janßen, J.; Wang, N.; Zendegani, A.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)
Hickel, T.; Freysoldt, C.; Janßen, J.; Wang, N.; Zendegani, A.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)
Janßen, J.; Hickel, T.; Neugebauer, J.: pyiron – an integrated development environment for ab initio thermodynamics. AMS Seminar, virtual, Bochum, Germany (2020)
Neugebauer, J.; Lymperakis, L.; Janßen, J.; Huber, L.; Hickel, T.: Modeling crystal growth and materials design in high dimensional chemical and structural configuration spaces. German Conference on Crystal Growth DKT 2020, München/Garching, Germany (2020)
Hickel, T.: Application of Density Functional Theory in the Context of Phase Diagram Modelling. MSIT Winter School on Materials Chemistry, Virtual Event, Castle Ringberg, Tegernsee (2020)
Hickel, T.; McEniry, E.; Nazarov, R.; Dey, P.: Ab initio basierte Simulation zur Wasserstoffversprödung in hoch-Mn Stählen. Seminar der Staatlichen Materialprüfungsanstalt Darmstadt, Institut für Werkstoffkunde, Darmstadt, Germany (2020)
Hickel, T.; Aydin, U.; Sözen, H. I.; Dutta, B.; Pei, Z.; Neugebauer, J.: Innovative concepts in materials design to boost renewable energies. Seminar of Institute for Innovative Technologies, SRH Berlin University of Applied Sciences, Berlin, Germany (2020)
Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)
Neugebauer, J.; Huber, L.; Körmann, F.; Grabowski, B.; Hickel, T.: Ab initio input for multiphysics models: Accuracy, performance and challenges. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Erlangen, Germany (2019)
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
The goal of this project is to develop an environmental chamber for mechanical testing setups, which will enable mechanical metrology of different microarchitectures such as micropillars and microlattices, as a function of temperature, humidity and gaseous environment.
Crystal plasticity modelling has gained considerable momentum in the past 20 years [1]. Developing this field from its original mean-field homogenization approach using viscoplastic constitutive hardening rules into an advanced multi-physics continuum field solution strategy requires a long-term initiative. The group “Theory and Simulation” of…
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.
The structure of grain boundaries (GBs) is dependent on the crystallographic structure of the material, orientation of the neighbouring grains, composition of material and temperature. The abovementioned conditions set a specific structure of the GB which dictates several properties of the materials, e.g. mechanical behaviour, diffusion, and…
This project will aim at addressing the specific knowledge gap of experimental data on the mechanical behavior of microscale samples at ultra-short-time scales by the development of testing platforms capable of conducting quantitative micromechanical testing under extreme strain rates upto 10000/s and beyond.
The development of pyiron started in 2011 in the CM department to foster the implementation, rapid prototyping and application of the highly advanced fully ab initio simulation techniques developed by the department. The pyiron platform bundles the different steps occurring in a typical simulation life cycle in a single software platform and…