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)
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)
Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. arXiv (2022)
In this project we study - together with the department of Prof. Neugebauer and Dr. Sandlöbes at RWTH Aachen - the underlying mechanisms that are responsible for the improved room-temperature ductility in Mg–Y alloys compared to pure Mg.
Efficient harvesting of sunlight and (photo-)electrochemical conversion into solar fuels is an emerging energy technology with enormous promise. Such emerging technologies depend critically on materials systems, in which the integration of dissimilar components and the internal interfaces that arise between them determine the functionality.