CRC 1404/2: Semantic Composition and Validation of Interacting DAWs in Computational Materials Science (SP A07)

DAWs are becoming increasingly popular in computational materials science and are particularly decisive for multiscale simulations. Established workflows that address different scales are exe-cuted sequentially, which does not reflect the real materials processes, is inefficient, and often requires manual interventions. To overcome these challenges, we will develop an Interacting DAWs (IDAW) theory and architectural framework. It will incorporate semantic annotations, en-hancing validation and enabling automated correct-by-construction composition. We will apply the new IDAW framework to address the intricate multiscale problem of hydrogen diffusion in metallic materials.