Cereceda, D.; Diehl, M.; Roters, F.; Raabe, D.; Perlado, J. M.; Marian, J.: An atomistically-informed crystal plasticity model to predict the temperature dependence of the yield strength of single-crystal tungsten. XXV International Workshop on Computational Micromechanics of Materials, Bochum, Germany (2015)
Roters, F.; Zhang, S.; Shantraj, P.: Including damage modelling into crystal plasticity simulation. XXV International Workshop on Computational Micromechanics of Materials, Bochum, Germany (2015)
Wong, S. L.; Roters, F.: Multiscale micromechanical modelling for advanced high strength steels including both the TRIP and TWIP effect. XXV International Workshop on Computational Micromechanics of Materials, Bochum, Germany (2015)
Diehl, M.; Eisenlohr, P.; Roters, F.; Shanthraj, P.; Reuber, J. C.; Raabe, D.: DAMASK: The Düsseldorf Advanced Material Simulation Kit for studying crystal plasticity using an FE based or a spectral numerical solver. Seminar of the Centro Nacional de Investigaciones Metalúrgicas (CENIM) del CSIC , Madrid, Spain (2015)
Roters, F.: Multi-scale Micromechanics and Damage: From Model Development to Real Systems. IEK-Kolloquium „Simulation von Energiematerialien“
, Jülich, Germany (2015)
Wong, S. L.; Roters, F.: A crystal plasticity model for advanced high strength steels including both TRIP and TWIP effect. 12th International Conference on the Mechanical Behavior of Materials ICM 12
, Karlsruhe, Germany (2015)
Diehl, M.; Shanthraj, P.; Roters, F.; Tasan, C. C.; Raabe, D.: A Virtual Laboratory to Derive Mechanical Properties. M2i Conference "High Tech Materials: your world - our business"
, Sint Michielgestel, The Netherlands (2014)
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 Atom Probe Tomography group in the Microstructure Physics and Alloy Design department is developing integrated protocols for ultra-high vacuum cryogenic specimen transfer between platforms without exposure to atmospheric contamination.
The structures of grain boundaries (GBs) have been investigated in great detail. However, much less is known about their chemical features, owing to the experimental difficulties to probe these features at the near-atomic scale inside bulk material specimens. Atom probe tomography (APT) is a tool capable of accomplishing this task, with an ability…
While Density Functional Theory (DFT) is in principle exact, the exchange functional remains unknown, which limits the accuracy of DFT simulation. Still, in addition to the accuracy of the exchange functional, the quality of material properties calculated with DFT is also restricted by the choice of finite bases sets.
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron.
In order to estimate the kinetics of thermally activated processes, one must determine the energy of the transition state. This transition state is a first-order saddle point on the potential energy surface, i.e., it is a maximum along the reaction coordinate, but a minimum with respect to all other directions in configurational space. We have…
Water electrolysis has the potential to become the major technology for the production of the high amount of green hydrogen that is necessary for its widespread application in a decarbonized economy. The bottleneck of this electrochemical reaction is the anodic partial reaction, the oxygen evolution reaction (OER), which is sluggish and hence…