Berlin 2024 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 43: Data Driven Material Science: Big Data and Workflows V
MM 43.7: Talk
Wednesday, March 20, 2024, 17:30–17:45, C 243
Defect Phase Diagrams for Grain Boundaries in Mg: Automized workflows for chemical trends — •Prince Mathews1, Rebecca Janisch2, Jörg Neugebauer1, and Tilmann Hickel1,3 — 1Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany — 2ICAMS, Ruhr Universität Bochum, Germany — 3Federal Institute for Materials Research and Testing (BAM), Berlin, Germany
The design of lattice defects is a crucial component for processing tailored materials as they control the mechanical properties and corrosion behavior. In order to achieve this, the framework of defect phase diagrams is a powerful and knowledge-based design strategy, which can be used to manipulate defect phases using defect-property relationships. Defect phase diagrams use the chemical potential as the key variable as it has the same value at the defect as well as in the adjacent bulk. With pyiron, an integrated development environment for computational materials science, an automatic workflow has been developed for calculating defect phase diagrams for binary systems using ab-initio simulations. The workflow is used for the example of Ga and Ca segregation to Σ7 [0001] 21.78∘ (sym. plane 12-30) Mg grain boundaries. Chemical trends for the relative stability of different atomic configurations at the grain boundaries are derived. Connecting the workflow with experimental datasets, a good agreement has been confirmed. The advantages of automized workflows for the defect phase diagrams is then demonstrated for the extension of the considerations to finite temperatures and free energies calculated within the quasi-harmonic approximation.
Keywords: Magnesium; Defect phase diagrams; Grain Boundaries; Workflows