Dresden 2020 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: Topical Session: Data Driven Materials Science - Materials Design I (joint session MM/CPP)
CPP 14.2: Talk
Monday, March 16, 2020, 10:45–11:00, BAR 205
Stabilities of novel Mg-based light metal high entropy alloys — •Wernfried Mayr-Schmölzer1, Johannes Kirschner2, Clemens Simson4, Christoph Eisenmenger-Sittner2, Johannes Bernardi3, Stefan Müller1, and Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, Hamburg University of Technology — 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 contain heavy d-Orbital metals, but investigations into low density light metal CCAs have been rare up to now due to the complex binding modes of their constituents.
We use both a Cluster Expansion approach, augmented by 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. The training data was generated using density functional theory calculations implemented in the VASP code. In conjunction with experiments, we find that while the introduction of Al into the brittle MgZn2 hexagonal Laves phase leads to phase separation and does not improve the mechanical properties of the alloy, the addition of Cu inhibits this process and leads to the formation of a highly stable cubic phase.