Thissen, P.; Özcan, Ö.; Diesing, D.; Grundmeier, G.: Monte Carlo Simulation of Temperature Programmed Desorption Including Binding Energies and Frequency Factors Derived by DFT Calculations. 43rd Symposium on Theoretical Chemistry, Saarbrücken, Germany (2007)
Thissen, P.; Giza, M.; Grundmeier, G.: Adsorptionskinetik von Organophosphonsäure auf plasmamodifizierten Aluminiumoberflächen. 13. Bundesdeutsche Fachtagung für Plasmatechnologie, Bochum, Germany (2007)
Thissen, P.: Adsorption and Self-Organization of Organophosphonic Monolayers on Modi ed Oxide Covered Surfaces. Dissertation, Universitat Paderborn, Fakultät für Naturwissenschaften, Paderborn, Germany (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
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.
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.
Many important phenomena occurring in polycrystalline materials under large plastic strain, like microstructure, deformation localization and in-grain texture evolution can be predicted by high-resolution modeling of crystals. Unfortunately, the simulation mesh gets distorted during the deformation because of the heterogeneity of the plastic…
Here, we aim to develop machine-learning enhanced atom probe tomography approaches to reveal chemical short/long-range order (S/LRO) in a series of metallic materials.
Hydrogen embrittlement is one of the most substantial issues as we strive for a greener future by transitioning to a hydrogen-based economy. The mechanisms behind material degradation caused by hydrogen embrittlement are poorly understood owing to the elusive nature of hydrogen. Therefore, in the project "In situ Hydrogen Platform for…
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.