Regensburg 2022 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 20: Computational Materials Modelling: HEA, Alloys & Nanostructures
MM 20.4: Vortrag
Mittwoch, 7. September 2022, 11:00–11:15, H44
Stabilities and Mechanical Properties of Mg-based Light Metal Multi-Principal Alloys — •Wernfried Mayr-Schmölzer1, Johannes Kirschner2, Clemens Simson4, Christoph Eisenmenger-Sittner2, Johannes Bernardi3, and Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, TU Hamburg — 2Institute of Solid State Physics, TU Vienna — 3USTEM, TU Vienna — 4LKR, Austrian Institute of Technology GmbH
Compositionally Complex Alloys (CCAs) consist of four or more elements alloyed in approximately equal fractions and often crystallize in a simple crystal lattice. In many cases, their mechanical properties like structural stability or ductility exceed that of common modern alloys. Usually, they mainly contain heavy d-Orbital metals, and investigations into low density light metal CCAs have been rare due to the complex binding modes of their constituents.
We use both a Cluster Expansion approach with stochastic prescreening steps and neural network based pair potentials to scan the large configuration space of the Mg-Al-Cu-Zn system for stable phases. Training data was generated using DFT calculations implemented in the VASP code. In conjunction with experiments, we find that addition of Cu into the Al-Mg-Zn system inhibits phase separation by formation of a stable cubic phase, reflected in an increase of the calculated bulk modulus. Furthermore, we evaluate the predictive power of these screening methods and their ability to provide insights into simulation of physical properties of these complex multicomponent alloys.