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Tillack, N.: Chemical Trends in the Yttrium-Oxide Precipitates in Oxide Dispersion Strengthened Steels: A First-Principles Investigation. Master, Ruhr-Universität Bochum, Bochum, Germany (2012)
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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
A high degree of configurational entropy is a key underlying assumption of many high entropy alloys (HEAs). However, for the vast majority of HEAs very little is known about the degree of short-range chemical order as well as potential decomposition. Recent studies for some prototypical face-centered cubic (fcc) HEAs such as CrCoNi showed that…
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…
Integrated Computational Materials Engineering (ICME) is one of the emerging hot topics in Computational Materials Simulation during the last years. It aims at the integration of simulation tools at different length scales and along the processing chain to predict and optimize final component properties.
We simulate the ionization contrast in field ion microscopy arising from the electronic structure of the imaged surface. For this DFT calculations of the electrified surface are combined with the Tersoff-Hamann approximation to electron tunneling. The approach allows to explain the chemical contrast observed for NiRe alloys.