Rational design of materials starting from the atomic scale is based on the synergistic combination of simulative approaches with state-of-the-art synthesis and analytical tools. The goal of the SDL is to provide the best tools for the analysis and visualization of computed 3D particle configurations, in particular also connecting particle-based simulations with data-driven approaches. Data of atomic and microstructural configurations are determined experimentally, characterized by digital image analysis, augmented with metadata and linked to multiscale simulation methods. By integrating data obtained from high-resolution experimental methods with results from atomistic and phase-field simulations, and validating the latter in an iterative manner, a detailed holistic description of the structure-composition-property relationships in materials can be obtained, paving the way to tailor-made, guided materials design.

AZ:

Project period: 01.01.2021 – 31.12.2025