Yoo, S.-H.; Siemer, N.; Todorova, M.; Marx, D.; Neugebauer, J.: Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 123 (9), pp. 5495 - 5506 (2019)
Siemer, N.: Metadata-schemes and RDM handbook in SFB1394. Workshop "Research-data management, machine learning and material informatics within the SFB/TR103", RUB, virtual, Bochum, Germany (2021)
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 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…
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…
A novel design with independent tip and sample heating is developed to characterize materials at high temperatures. This design is realized by modifying a displacement controlled room temperature micro straining rig with addition of two miniature hot stages.
The prediction of materials properties with ab initio based methods is a highly successful strategy in materials science. While the working horse density functional theory (DFT) was originally designed to describe the performance of materials in the ground state, the extension of these methods to finite temperatures has seen remarkable…